1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663
|
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
48
1
NCI_aids_few.1
48
15716-70-8
"2.00E-04 M = 2.46E-05 3"
"2.00E-04 M > 2.00E-04 3"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
1
NCI_aids_few
NCI_aids_few
0
2
m_atom[19] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
i_m_formal_charge
s_m_color_rgb
i_m_minimize_atom_index
:::
1 5 1.397061 -2.611162 -1.314020 900 2 6 0 A0A0A0 1
2 6 0.617928 -3.334828 -0.196596 900 2 6 0 A0A0A0 2
3 2 2.732411 -2.034793 -0.841139 900 2 6 0 A0A0A0 3
4 20 2.839828 -0.686768 -0.673014 900 70 8 1 FF2F2F 4
5 5 3.944737 -2.883585 -0.484556 900 2 6 0 A0A0A0 5
6 85 3.741314 -0.025539 0.237863 900 4 29 0 1E1EE1 6
7 2 4.968398 -2.161871 0.387270 900 2 6 0 A0A0A0 7
8 20 2.794694 0.657596 1.112194 900 70 8 1 FF2F2F 8
9 20 4.695954 0.864963 -0.371680 900 70 8 1 FF2F2F 9
10 20 4.624730 -0.950167 0.948767 900 70 8 1 FF2F2F 10
11 5 6.368986 -2.710753 0.670636 900 2 6 0 A0A0A0 11
12 2 2.701594 2.011042 1.258879 900 2 6 0 A0A0A0 12
13 2 4.991026 2.116804 0.111189 900 2 6 0 A0A0A0 13
14 6 6.354735 -4.065574 1.405169 900 2 6 0 A0A0A0 14
15 5 1.361960 2.605791 1.694724 900 2 6 0 A0A0A0 15
16 5 3.932152 2.848878 0.932186 900 2 6 0 A0A0A0 16
17 5 6.379352 2.690720 -0.184727 900 2 6 0 A0A0A0 17
18 6 0.644094 3.380844 0.570671 900 2 6 0 A0A0A0 18
19 6 6.344370 4.108667 -0.787523 900 2 6 0 A0A0A0 19
:::
}
m_bond[20] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 3 4 2
4 3 5 1
5 4 6 1
6 5 7 1
7 6 8 1
8 6 9 1
9 6 10 1
10 7 11 1
11 7 10 2
12 8 12 2
13 9 13 2
14 11 14 1
15 12 15 1
16 12 16 1
17 13 17 1
18 13 16 1
19 15 18 1
20 17 19 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
78
2
NCI_aids_few.2
78
6290-84-2
"2.00E-04 M = 9.80E-05 3"
"2.00E-04 M > 2.00E-04 3"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
2
NCI_aids_few
NCI_aids_few
0
2
m_atom[39] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
i_m_formal_charge
s_m_color_rgb
i_m_minimize_atom_index
:::
1 7 8.438812 2.295776 1.023555 900 2 6 0 A0A0A0 1
2 7 8.854817 3.582115 1.014101 900 2 6 0 A0A0A0 2
3 2 7.067459 1.909279 0.723229 900 2 6 0 A0A0A0 3
4 2 10.243648 4.050441 1.197560 900 2 6 0 A0A0A0 4
5 20 6.808487 0.565331 0.434943 900 70 8 1 FF2F2F 5
6 5 5.897035 2.850468 0.385108 900 2 6 0 A0A0A0 6
7 7 10.519261 5.394152 0.917029 900 2 6 0 A0A0A0 7
8 7 11.294661 3.203504 1.584760 900 2 6 0 A0A0A0 8
9 85 6.103043 0.082552 -0.755210 900 4 29 0 1E1EE1 9
10 2 4.945470 2.267687 -0.674382 900 2 6 0 A0A0A0 10
11 7 11.818159 5.884021 1.008657 900 2 6 0 A0A0A0 11
12 7 12.595325 3.696163 1.673535 900 2 6 0 A0A0A0 12
13 20 7.094234 -0.740106 -1.356986 900 70 8 1 FF2F2F 13
14 20 5.383042 1.208872 -1.422489 900 70 8 1 FF2F2F 14
15 20 4.888064 -0.709142 -0.350326 900 70 8 1 FF2F2F 15
16 2 3.533652 2.628973 -0.808481 900 2 6 0 A0A0A0 16
17 7 12.850973 5.031939 1.382434 900 2 6 0 A0A0A0 17
18 2 7.195747 -2.066445 -1.046078 900 2 6 0 A0A0A0 18
19 2 4.643676 -2.009047 -0.778514 900 2 6 0 A0A0A0 19
20 7 2.588310 2.037064 0.040140 900 2 6 0 A0A0A0 20
21 7 3.135066 3.516710 -1.812168 900 2 6 0 A0A0A0 21
22 5 5.899853 -2.881932 -0.874003 900 2 6 0 A0A0A0 22
23 2 8.539514 -2.571386 -0.769829 900 2 6 0 A0A0A0 23
24 7 3.330718 -2.316366 -1.328243 900 2 6 0 A0A0A0 24
25 7 1.240863 2.335202 -0.124708 900 2 6 0 A0A0A0 25
26 7 1.783895 3.809245 -1.966759 900 2 6 0 A0A0A0 26
27 7 9.291517 -3.137439 -1.804954 900 2 6 0 A0A0A0 27
28 7 9.086884 -2.426145 0.512730 900 2 6 0 A0A0A0 28
29 7 2.412619 -3.105592 -0.733515 900 2 6 0 A0A0A0 29
30 7 0.845706 3.216957 -1.126603 900 2 6 0 A0A0A0 30
31 7 10.590264 -3.566845 -1.551202 900 2 6 0 A0A0A0 31
32 7 10.388761 -2.853858 0.753110 900 2 6 0 A0A0A0 32
33 2 2.529688 -3.828901 0.537578 900 2 6 0 A0A0A0 33
34 7 11.133034 -3.415798 -0.279203 900 2 6 0 A0A0A0 34
35 7 1.625190 -3.530854 1.558911 900 2 6 0 A0A0A0 35
36 7 3.472455 -4.847185 0.706087 900 2 6 0 A0A0A0 36
37 7 1.681294 -4.229994 2.760140 900 2 6 0 A0A0A0 37
38 7 3.527217 -5.545717 1.909970 900 2 6 0 A0A0A0 38
39 7 2.633964 -5.231022 2.930448 900 2 6 0 A0A0A0 39
:::
}
m_bond[44] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 2
2 1 3 1
3 2 4 1
4 3 5 2
5 3 6 1
6 4 7 2
7 4 8 1
8 5 9 1
9 6 10 1
10 7 11 1
11 8 12 2
12 9 13 1
13 9 14 1
14 9 15 1
15 10 16 1
16 10 14 2
17 11 17 2
18 12 17 1
19 13 18 2
20 15 19 2
21 16 20 2
22 16 21 1
23 18 22 1
24 18 23 1
25 19 24 1
26 19 22 1
27 20 25 1
28 21 26 2
29 23 27 2
30 23 28 1
31 24 29 2
32 25 30 2
33 26 30 1
34 27 31 1
35 28 32 2
36 29 33 1
37 31 34 2
38 32 34 1
39 33 35 2
40 33 36 1
41 35 37 1
42 36 38 2
43 37 39 2
44 38 39 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
128
3
NCI_aids_few.3
128
5395-10-8
"2.00E-04 M = 4.60E-05 4"
"2.00E-04 M > 2.00E-04 4"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
3
NCI_aids_few
NCI_aids_few
0
2
m_atom[21] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 2 2.401204 2.227648 0.980465 900 2 6 A0A0A0 1
2 6 2.446433 3.692529 1.435576 900 2 6 A0A0A0 2
3 15 1.340054 1.646428 1.218008 900 70 8 FF2F2F 3
4 25 3.501558 1.622630 0.408346 900 43 7 5757FF 4
5 2 3.523531 0.209118 0.205345 900 2 6 A0A0A0 5
6 2 4.668672 2.370417 0.093538 900 2 6 A0A0A0 6
7 2 4.650865 -0.538500 0.607465 900 2 6 A0A0A0 7
8 7 2.437582 -0.457706 -0.379569 900 2 6 A0A0A0 8
9 2 5.924153 1.902412 0.515989 900 2 6 A0A0A0 9
10 7 4.615796 3.560555 -0.655848 900 2 6 A0A0A0 10
11 2 4.649089 -1.967591 0.480910 900 2 6 A0A0A0 11
12 49 6.090090 0.305152 1.250499 900 13 16 E1E11E 12
13 7 2.415298 -1.838181 -0.517777 900 2 6 A0A0A0 13
14 7 7.071541 2.668044 0.302659 900 2 6 A0A0A0 14
15 7 5.767828 4.313128 -0.885156 900 2 6 A0A0A0 15
16 2 3.508206 -2.616280 -0.086884 900 2 6 A0A0A0 16
17 7 5.746345 -2.785253 0.881633 900 2 6 A0A0A0 17
18 7 6.993653 3.876346 -0.387450 900 2 6 A0A0A0 18
19 7 3.493960 -4.028062 -0.218521 900 2 6 A0A0A0 19
20 7 5.705642 -4.168655 0.732335 900 2 6 A0A0A0 20
21 7 4.586610 -4.786312 0.189251 900 2 6 A0A0A0 21
:::
}
m_bond[24] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 2
3 1 4 1
4 4 5 1
5 4 6 1
6 5 7 2
7 5 8 1
8 6 9 2
9 6 10 1
10 7 11 1
11 7 12 1
12 8 13 2
13 9 14 1
14 9 12 1
15 10 15 2
16 11 16 2
17 11 17 1
18 13 16 1
19 14 18 2
20 15 18 1
21 16 19 1
22 17 20 2
23 19 21 2
24 20 21 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
163
4
NCI_aids_few.4
163
81-11-8
"6.75E-04 M > 6.75E-04 2"
"6.75E-04 M > 6.75E-04 2"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
4
NCI_aids_few
NCI_aids_few
0
2
m_atom[24] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 113 9.054949 1.932905 0.028594 900 13 16 E1E11E 1
2 15 9.344910 2.385341 -1.332801 900 70 8 FF2F2F 2
3 15 7.937164 2.463509 0.813306 900 70 8 FF2F2F 3
4 17 10.407490 2.134798 0.941842 900 70 8 FF2F2F 4
5 2 8.983908 0.129559 0.012728 900 2 6 A0A0A0 5
6 2 7.763414 -0.576131 -0.041570 900 2 6 A0A0A0 6
7 7 10.192798 -0.581024 0.030811 900 2 6 A0A0A0 7
8 7 6.466085 0.123317 -0.121984 900 2 6 A0A0A0 8
9 7 7.789392 -1.978245 -0.027592 900 2 6 A0A0A0 9
10 2 10.198873 -1.972210 0.035461 900 2 6 A0A0A0 10
11 7 5.318523 -0.277964 0.459098 900 2 6 A0A0A0 11
12 7 8.998095 -2.671739 0.013835 900 2 6 A0A0A0 12
13 30 11.404390 -2.663521 0.058452 900 43 7 5757FF 13
14 2 4.034683 0.444863 0.369490 900 2 6 A0A0A0 14
15 2 2.814494 -0.221608 0.130476 900 2 6 A0A0A0 15
16 7 4.035969 1.841505 0.494287 900 2 6 A0A0A0 16
17 113 2.745509 -2.015259 -0.077280 900 13 16 E1E11E 17
18 7 1.635791 0.529470 -0.004433 900 2 6 A0A0A0 18
19 7 2.854625 2.571345 0.379259 900 2 6 A0A0A0 19
20 15 3.440702 -2.654236 1.042324 900 70 8 FF2F2F 20
21 15 3.058433 -2.323888 -1.473411 900 70 8 FF2F2F 21
22 17 1.139823 -2.271346 0.166762 900 70 8 FF2F2F 22
23 2 1.656730 1.914916 0.123291 900 2 6 A0A0A0 23
24 30 0.481793 2.644549 -0.013572 900 43 7 5757FF 24
:::
}
m_bond[25] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 2
2 1 3 2
3 1 4 1
4 1 5 1
5 5 6 2
6 5 7 1
7 6 8 1
8 6 9 1
9 7 10 2
10 8 11 2
11 9 12 2
12 10 13 1
13 10 12 1
14 11 14 1
15 14 15 2
16 14 16 1
17 15 17 1
18 15 18 1
19 16 19 2
20 17 20 2
21 17 21 2
22 17 22 1
23 18 23 2
24 19 23 1
25 23 24 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
164
5
NCI_aids_few.5
164
5325-43-9
"2.00E-04 M > 2.00E-04 2"
"2.00E-04 M > 2.00E-04 2"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
5
NCI_aids_few
NCI_aids_few
0
2
m_atom[10] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 5 3.543923 0.410554 0.032840 900 2 6 A0A0A0 1
2 5 4.785291 -0.409522 0.493104 900 2 6 A0A0A0 2
3 113 1.991143 -0.635862 0.042422 900 13 16 E1E11E 3
4 113 6.339078 0.634799 0.472577 900 13 16 E1E11E 4
5 15 1.590749 -0.886414 1.425599 900 70 8 FF2F2F 5
6 15 2.134886 -1.707678 -0.941718 900 70 8 FF2F2F 6
7 17 0.964403 0.491642 -0.554895 900 70 8 FF2F2F 7
8 15 6.730623 0.885435 -0.913287 900 70 8 FF2F2F 8
9 15 6.204291 1.705722 1.458858 900 70 8 FF2F2F 9
10 17 7.368083 -0.493589 1.062477 900 70 8 FF2F2F 10
:::
}
m_bond[9] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 2
5 3 6 2
6 3 7 1
7 4 8 2
8 4 9 2
9 4 10 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
170
6
NCI_aids_few.6
170
999-99-9
"9.47E-04 M > 9.47E-04 1"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
6
NCI_aids_few
NCI_aids_few
0
2
m_atom[16] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 29 3.476603 -0.187641 0.188037 900 43 7 5757FF 1
2 107 4.343388 1.119601 -0.448496 900 15 15 8E236B 2
3 2 3.767092 -1.567513 0.178497 900 2 6 A0A0A0 3
4 16 4.951356 1.841149 0.877446 900 70 8 FF2F2F 4
5 16 3.171567 2.153619 -0.913131 900 70 8 FF2F2F 5
6 15 5.346880 0.828619 -1.504299 900 70 8 FF2F2F 6
7 7 2.787663 -2.448682 0.641324 900 2 6 A0A0A0 7
8 7 4.986819 -2.079486 -0.276702 900 2 6 A0A0A0 8
9 5 5.718839 3.025503 0.746346 900 2 6 A0A0A0 9
10 5 2.175187 2.615098 -0.016942 900 2 6 A0A0A0 10
11 2 3.016031 -3.823332 0.637647 900 2 6 A0A0A0 11
12 7 5.218682 -3.455970 -0.280060 900 2 6 A0A0A0 12
13 6 7.207737 2.673119 0.650601 900 2 6 A0A0A0 13
14 6 1.815836 4.046519 -0.418734 900 2 6 A0A0A0 14
15 57 1.793768 -4.900607 1.202592 900 9 17 006400 15
16 7 4.230258 -4.327904 0.176281 900 2 6 A0A0A0 16
:::
}
m_bond[16] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 2 4 1
4 2 5 1
5 2 6 2
6 3 7 2
7 3 8 1
8 4 9 1
9 5 10 1
10 7 11 1
11 8 12 2
12 9 13 1
13 10 14 1
14 11 15 1
15 11 16 2
16 12 16 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
180
7
NCI_aids_few.7
180
69-72-7
"6.46E-04 M = 5.80E-04 2
1.81E-03 M = 6.90E-04 2"
"6.46E-04 M > 6.46E-04 2
1.81E-03 M > 1.81E-03 2"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
7
NCI_aids_few
NCI_aids_few
0
2
m_atom[10] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 2 3.835075 1.936913 0.290592 900 2 6 A0A0A0 1
2 15 4.887108 2.564856 0.221759 900 70 8 FF2F2F 2
3 17 2.626551 2.534493 0.397777 900 70 8 FF2F2F 3
4 2 3.791585 0.427206 0.283864 900 2 6 A0A0A0 4
5 2 2.593124 -0.310062 0.240634 900 2 6 A0A0A0 5
6 7 5.006099 -0.279379 0.313351 900 2 6 A0A0A0 6
7 17 1.364378 0.291669 0.204824 900 70 8 FF2F2F 7
8 7 2.616428 -1.703129 0.235985 900 2 6 A0A0A0 8
9 7 5.024050 -1.672858 0.305848 900 2 6 A0A0A0 9
10 7 3.829828 -2.386631 0.268648 900 2 6 A0A0A0 10
:::
}
m_bond[10] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 2
2 1 3 1
3 1 4 1
4 4 5 2
5 4 6 1
6 5 7 1
7 5 8 1
8 6 9 2
9 8 10 2
10 9 10 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
186
8
NCI_aids_few.8
186
518-75-2
"1.44E-04 M = 2.49E-05 2"
"1.44E-04 M > 1.44E-04 2"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
8
NCI_aids_few
NCI_aids_few
0
2
m_atom[18] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 6 3.973180 -2.794869 -0.617295 900 2 6 A0A0A0 1
2 2 4.175638 -1.307798 -0.283493 900 2 6 A0A0A0 2
3 2 5.391944 -0.735300 -0.078818 900 2 6 A0A0A0 3
4 2 2.889610 -0.555621 -0.138541 900 2 6 A0A0A0 4
5 2 5.470547 0.675442 0.281343 900 2 6 A0A0A0 5
6 4 6.718267 -1.510104 -0.159361 900 2 6 A0A0A0 6
7 15 1.810767 -1.129756 -0.311250 900 70 8 FF2F2F 7
8 2 3.008089 0.883188 0.258543 900 2 6 A0A0A0 8
9 2 4.239443 1.441124 0.473230 900 2 6 A0A0A0 9
10 7 6.690043 1.241109 0.436536 900 2 6 A0A0A0 10
11 6 7.000324 -2.192465 1.199514 900 2 6 A0A0A0 11
12 4 7.833650 -0.519526 -0.609059 900 2 6 A0A0A0 12
13 2 1.775109 1.662983 0.353237 900 2 6 A0A0A0 13
14 17 4.376837 2.743221 0.848397 900 70 8 FF2F2F 14
15 16 7.896867 0.662614 0.197603 900 70 8 FF2F2F 15
16 6 9.238819 -1.135236 -0.658005 900 2 6 A0A0A0 16
17 15 0.743005 1.465393 -0.271921 900 70 8 FF2F2F 17
18 17 1.820686 2.702952 1.220169 900 70 8 FF2F2F 18
:::
}
m_bond[19] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 2 3 2
3 2 4 1
4 3 5 1
5 3 6 1
6 4 7 2
7 4 8 1
8 5 9 1
9 5 10 2
10 6 11 1
11 6 12 1
12 8 13 1
13 8 9 2
14 9 14 1
15 10 15 1
16 12 16 1
17 12 15 1
18 13 17 2
19 13 18 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
192
9
NCI_aids_few.9
192
2217-55-2
"2.00E-04 M = 3.38E-06 2"
"2.00E-04 M > 2.00E-04 2"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
9
NCI_aids_few
NCI_aids_few
0
2
m_atom[26] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
i_m_formal_charge
s_m_color_rgb
i_m_minimize_atom_index
:::
1 49 7.232642 0.036720 -0.684117 900 13 16 0 E1E11E 1
2 49 6.282206 -0.056837 1.115676 900 13 16 0 E1E11E 2
3 2 8.797925 -0.673544 -0.277693 900 2 6 0 A0A0A0 3
4 2 4.722655 0.663310 0.703880 900 2 6 0 A0A0A0 4
5 2 9.931196 0.115320 -0.005755 900 2 6 0 A0A0A0 5
6 7 8.903985 -2.063283 -0.311906 900 2 6 0 A0A0A0 6
7 2 3.585819 -0.118465 0.426720 900 2 6 0 A0A0A0 7
8 7 4.626603 2.053926 0.733081 900 2 6 0 A0A0A0 8
9 31 9.876625 1.591836 0.045112 900 43 7 1 5757FF 9
10 7 11.158488 -0.523734 0.223333 900 2 6 0 A0A0A0 10
11 7 10.126509 -2.684732 -0.067553 900 2 6 0 A0A0A0 11
12 31 3.629115 -1.595606 0.384743 900 43 7 1 5757FF 12
13 7 2.365492 0.528764 0.183464 900 2 6 0 A0A0A0 13
14 7 3.410839 2.683222 0.476034 900 2 6 0 A0A0A0 14
15 15 10.771799 2.208011 -0.524326 900 70 8 0 FF2F2F 15
16 18 8.983254 2.130260 0.691289 900 70 8 -1 FF2F2F 16
17 2 11.273031 -1.922838 0.199811 900 2 6 0 A0A0A0 17
18 15 2.726224 -2.200708 0.952982 900 70 8 0 FF2F2F 18
19 18 4.521702 -2.144902 -0.253259 900 70 8 -1 FF2F2F 19
20 2 2.261460 1.928843 0.198928 900 2 6 0 A0A0A0 20
21 31 12.578781 -2.580821 0.450222 900 43 7 1 5757FF 21
22 31 0.963516 2.595371 -0.070022 900 43 7 1 5757FF 22
23 15 12.619258 -3.807357 0.457093 900 70 8 0 FF2F2F 23
24 18 13.560024 -1.869824 0.641224 900 70 8 -1 FF2F2F 24
25 15 0.918046 3.820519 -0.017982 900 70 8 0 FF2F2F 25
26 18 -0.006078 1.892170 -0.334917 900 70 8 -1 FF2F2F 26
:::
}
m_bond[27] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 2
5 3 6 1
6 4 7 2
7 4 8 1
8 5 9 1
9 5 10 1
10 6 11 2
11 7 12 1
12 7 13 1
13 8 14 2
14 9 15 2
15 9 16 1
16 10 17 2
17 11 17 1
18 12 18 2
19 12 19 1
20 13 20 2
21 14 20 1
22 17 21 1
23 20 22 1
24 21 23 2
25 21 24 1
26 22 25 2
27 22 26 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
203
10
NCI_aids_few.10
203
1155-00-6
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
10
NCI_aids_few
NCI_aids_few
0
2
m_atom[20] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
i_m_formal_charge
s_m_color_rgb
i_m_minimize_atom_index
:::
1 49 5.523137 -0.072631 1.113362 900 13 16 0 E1E11E 1
2 49 4.523348 -0.012920 -0.660487 900 13 16 0 E1E11E 2
3 2 7.082302 -0.717248 0.592970 900 2 6 0 A0A0A0 3
4 2 2.980780 0.682404 -0.154665 900 2 6 0 A0A0A0 4
5 2 8.200503 0.112591 0.377787 900 2 6 0 A0A0A0 5
6 7 7.199473 -2.102523 0.463073 900 2 6 0 A0A0A0 6
7 2 1.846920 -0.115944 0.094165 900 2 6 0 A0A0A0 7
8 7 2.890156 2.073861 -0.085743 900 2 6 0 A0A0A0 8
9 31 8.130773 1.584095 0.504731 900 43 7 1 5757FF 9
10 7 9.423525 -0.482437 0.030723 900 2 6 0 A0A0A0 10
11 7 8.418029 -2.676625 0.105141 900 2 6 0 A0A0A0 11
12 31 1.888527 -1.592856 0.033477 900 43 7 1 5757FF 12
13 7 0.633581 0.517677 0.406022 900 2 6 0 A0A0A0 13
14 7 1.680762 2.687121 0.237773 900 2 6 0 A0A0A0 14
15 15 9.018236 2.136036 1.148106 900 70 8 0 FF2F2F 15
16 18 7.236384 2.189092 -0.079287 900 70 8 -1 FF2F2F 16
17 7 9.532002 -1.866330 -0.108888 900 2 6 0 A0A0A0 17
18 15 0.982447 -2.157191 -0.572760 900 70 8 0 FF2F2F 18
19 18 2.778692 -2.188285 0.632605 900 70 8 -1 FF2F2F 19
20 7 0.551077 1.908438 0.480170 900 2 6 0 A0A0A0 20
:::
}
m_bond[21] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 2
5 3 6 1
6 4 7 2
7 4 8 1
8 5 9 1
9 5 10 1
10 6 11 2
11 7 12 1
12 7 13 1
13 8 14 2
14 9 15 2
15 9 16 1
16 10 17 2
17 11 17 1
18 12 18 2
19 12 19 1
20 13 20 2
21 14 20 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
210
11
NCI_aids_few.11
210
5325-75-7
"1.33E-03 M > 1.33E-03 2"
"1.33E-03 M > 1.33E-03 2"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
11
NCI_aids_few
NCI_aids_few
0
2
m_atom[13] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 3 5.396713 -0.204173 -0.593467 900 2 6 A0A0A0 1
2 5 6.419310 0.752981 0.089638 900 2 6 A0A0A0 2
3 5 4.658970 -1.126544 0.428413 900 2 6 A0A0A0 3
4 6 6.129723 -1.107698 -1.613584 900 2 6 A0A0A0 4
5 6 4.385328 0.652993 -1.388152 900 2 6 A0A0A0 5
6 5 7.479282 0.080592 1.001817 900 2 6 A0A0A0 6
7 5 3.872759 -0.451925 1.590203 900 2 6 A0A0A0 7
8 2 8.489726 1.071284 1.566640 900 2 6 A0A0A0 8
9 2 2.453475 -0.011764 1.242645 900 2 6 A0A0A0 9
10 15 8.430020 1.543954 2.691768 900 70 8 FF2F2F 10
11 17 9.465701 1.371528 0.682935 900 70 8 FF2F2F 11
12 15 2.079991 1.151809 1.231237 900 70 8 FF2F2F 12
13 17 1.639199 -1.053697 0.966281 900 70 8 FF2F2F 13
:::
}
m_bond[12] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 1
5 2 6 1
6 3 7 1
7 6 8 1
8 7 9 1
9 8 10 2
10 8 11 1
11 9 12 2
12 9 13 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
211
12
NCI_aids_few.12
211
5325-76-8
"2.00E-04 M > 2.00E-04 8
2.00E-03 M = 1.12E-03 2"
"2.00E-04 M > 7.42E-05 8
2.00E-03 M = 6.35E-05 2"
CM
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
12
NCI_aids_few
NCI_aids_few
0
2
m_atom[22] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 49 4.088980 0.418525 0.979014 900 13 16 E1E11E 1
2 49 4.348251 -0.450422 -0.850698 900 13 16 E1E11E 2
3 2 4.362569 2.129808 0.631986 900 2 6 A0A0A0 3
4 2 4.052986 -2.153631 -0.502769 900 2 6 A0A0A0 4
5 7 5.517686 2.533064 -0.039307 900 2 6 A0A0A0 5
6 7 3.408745 3.065087 1.027204 900 2 6 A0A0A0 6
7 7 5.077007 -2.938145 0.023331 900 2 6 A0A0A0 7
8 7 2.826478 -2.720622 -0.840905 900 2 6 A0A0A0 8
9 7 5.711004 3.881882 -0.328859 900 2 6 A0A0A0 9
10 7 3.603283 4.414392 0.739208 900 2 6 A0A0A0 10
11 7 4.868680 -4.300884 0.222782 900 2 6 A0A0A0 11
12 7 2.621931 -4.084209 -0.650199 900 2 6 A0A0A0 12
13 2 4.751738 4.823272 0.052093 900 2 6 A0A0A0 13
14 2 3.641227 -4.880225 -0.114697 900 2 6 A0A0A0 14
15 5 4.963497 6.300679 -0.265210 900 2 6 A0A0A0 15
16 5 3.457033 -6.389444 0.037024 900 2 6 A0A0A0 16
17 2 5.775090 7.006511 0.815175 900 2 6 A0A0A0 17
18 2 2.253743 -6.787206 0.889535 900 2 6 A0A0A0 18
19 15 5.281456 7.640858 1.737689 900 70 8 FF2F2F 19
20 17 7.108340 6.848397 0.647804 900 70 8 FF2F2F 20
21 15 2.298440 -6.965639 2.098241 900 70 8 FF2F2F 21
22 17 1.123151 -6.931403 0.161314 900 70 8 FF2F2F 22
:::
}
m_bond[23] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 2
5 3 6 1
6 4 7 2
7 4 8 1
8 5 9 1
9 6 10 2
10 7 11 1
11 8 12 2
12 9 13 2
13 10 13 1
14 11 14 2
15 12 14 1
16 13 15 1
17 14 16 1
18 15 17 1
19 16 18 1
20 17 19 2
21 17 20 1
22 18 21 2
23 18 22 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
213
13
NCI_aids_few.13
213
119-80-2
"2.00E-04 M > 2.00E-04 4"
"2.00E-04 M > 2.00E-04 4"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
13
NCI_aids_few
NCI_aids_few
0
2
m_atom[20] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 49 5.506763 -0.050063 1.000264 900 13 16 E1E11E 1
2 49 4.523285 -0.045353 -0.785645 900 13 16 E1E11E 2
3 2 7.098541 -0.680034 0.534650 900 2 6 A0A0A0 3
4 2 2.956979 0.641189 -0.313384 900 2 6 A0A0A0 4
5 2 8.202491 0.151483 0.243391 900 2 6 A0A0A0 5
6 7 7.246202 -2.068260 0.499080 900 2 6 A0A0A0 6
7 2 1.808113 -0.147580 -0.081242 900 2 6 A0A0A0 7
8 7 2.869692 2.033149 -0.241801 900 2 6 A0A0A0 8
9 2 8.122703 1.654269 0.262155 900 2 6 A0A0A0 9
10 7 9.419290 -0.445593 -0.121288 900 2 6 A0A0A0 10
11 7 8.465084 -2.646176 0.151599 900 2 6 A0A0A0 11
12 2 1.814385 -1.649993 -0.171909 900 2 6 A0A0A0 12
13 7 0.596537 0.495690 0.218783 900 2 6 A0A0A0 13
14 7 1.663479 2.655740 0.073847 900 2 6 A0A0A0 14
15 15 8.537762 2.356007 -0.652977 900 70 8 FF2F2F 15
16 17 7.639461 2.195525 1.402531 900 70 8 FF2F2F 16
17 7 9.550676 -1.833293 -0.162699 900 2 6 A0A0A0 17
18 15 0.975153 -2.281820 -0.803668 900 70 8 FF2F2F 18
19 17 2.759221 -2.274015 0.565531 900 70 8 FF2F2F 19
20 7 0.526130 1.885781 0.301874 900 2 6 A0A0A0 20
:::
}
m_bond[21] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 2
5 3 6 1
6 4 7 2
7 4 8 1
8 5 9 1
9 5 10 1
10 6 11 2
11 7 12 1
12 7 13 1
13 8 14 2
14 9 15 2
15 9 16 1
16 10 17 2
17 11 17 1
18 12 18 2
19 12 19 1
20 13 20 2
21 14 20 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
220
14
NCI_aids_few.14
220
5325-83-7
"2.00E-04 M > 2.00E-04 4"
"2.00E-04 M > 2.00E-04 4"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
14
NCI_aids_few
NCI_aids_few
0
2
m_atom[42] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 49 6.654529 0.214010 -2.525432 900 13 16 E1E11E 1
2 49 5.298804 -0.658340 -1.257599 900 13 16 E1E11E 2
3 2 6.892839 1.801584 -1.794354 900 2 6 A0A0A0 3
4 2 6.123964 -2.039633 -0.509935 900 2 6 A0A0A0 4
5 7 8.183695 2.265700 -1.548347 900 2 6 A0A0A0 5
6 7 5.785759 2.587691 -1.484566 900 2 6 A0A0A0 6
7 7 7.500570 -2.250597 -0.635812 900 2 6 A0A0A0 7
8 7 5.333423 -2.971784 0.157962 900 2 6 A0A0A0 8
9 7 8.368372 3.536116 -1.003561 900 2 6 A0A0A0 9
10 7 5.968439 3.853883 -0.941653 900 2 6 A0A0A0 10
11 7 8.073516 -3.415595 -0.131639 900 2 6 A0A0A0 11
12 7 5.904065 -4.133920 0.666928 900 2 6 A0A0A0 12
13 2 7.262902 4.342110 -0.717594 900 2 6 A0A0A0 13
14 2 7.266940 -4.374984 0.492489 900 2 6 A0A0A0 14
15 29 7.511796 5.618442 -0.184448 900 43 7 5757FF 15
16 29 7.734562 -5.615664 0.942501 900 43 7 5757FF 16
17 2 6.755828 6.724688 -0.322229 900 2 6 A0A0A0 17
18 2 8.727201 -6.368051 0.436736 900 2 6 A0A0A0 18
19 5 7.226130 7.984711 0.409631 900 2 6 A0A0A0 19
20 15 5.724798 6.782252 -0.986727 900 70 8 FF2F2F 20
21 5 8.730389 -7.839620 0.871755 900 2 6 A0A0A0 21
22 15 9.572773 -5.972229 -0.360059 900 70 8 FF2F2F 22
23 5 8.676579 8.439896 0.103306 900 2 6 A0A0A0 23
24 5 7.413710 -8.596098 0.539930 900 2 6 A0A0A0 24
25 5 9.690390 8.073789 1.209064 900 2 6 A0A0A0 25
26 5 6.319729 -8.483704 1.626667 900 2 6 A0A0A0 26
27 5 11.115070 8.615261 0.968525 900 2 6 A0A0A0 27
28 5 4.903736 -8.841815 1.137455 900 2 6 A0A0A0 28
29 5 11.194907 10.154417 0.927978 900 2 6 A0A0A0 29
30 5 4.736024 -10.311468 0.712784 900 2 6 A0A0A0 30
31 5 12.632881 10.693325 0.841946 900 2 6 A0A0A0 31
32 5 3.263199 -10.690106 0.476251 900 2 6 A0A0A0 32
33 5 12.668513 12.222428 0.661054 900 2 6 A0A0A0 33
34 5 3.076690 -12.178941 0.135414 900 2 6 A0A0A0 34
35 5 14.094158 12.789169 0.542024 900 2 6 A0A0A0 35
36 5 1.597076 -12.601610 0.097557 900 2 6 A0A0A0 36
37 5 14.099246 14.304231 0.267237 900 2 6 A0A0A0 37
38 5 1.420212 -14.111593 -0.140850 900 2 6 A0A0A0 38
39 5 15.516792 14.884383 0.129455 900 2 6 A0A0A0 39
40 5 -0.048988 -14.560432 -0.068909 900 2 6 A0A0A0 40
41 6 15.511927 16.387160 -0.184041 900 2 6 A0A0A0 41
42 6 -0.214178 -16.075239 -0.253952 900 2 6 A0A0A0 42
:::
}
m_bond[43] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 2
5 3 6 1
6 4 7 2
7 4 8 1
8 5 9 1
9 6 10 2
10 7 11 1
11 8 12 2
12 9 13 2
13 10 13 1
14 11 14 2
15 12 14 1
16 13 15 1
17 14 16 1
18 15 17 1
19 16 18 1
20 17 19 1
21 17 20 2
22 18 21 1
23 18 22 2
24 19 23 1
25 21 24 1
26 23 25 1
27 24 26 1
28 25 27 1
29 26 28 1
30 27 29 1
31 28 30 1
32 29 31 1
33 30 32 1
34 31 33 1
35 32 34 1
36 33 35 1
37 34 36 1
38 35 37 1
39 36 38 1
40 37 39 1
41 38 40 1
42 39 41 1
43 40 42 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
229
15
NCI_aids_few.15
229
5325-88-2
"2.00E-04 M > 2.00E-04 2"
"2.00E-04 M > 2.00E-04 2"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
15
NCI_aids_few
NCI_aids_few
0
2
m_atom[12] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 49 2.392297 -3.132226 0.029908 900 13 16 E1E11E 1
2 2 2.434080 -1.361567 0.132930 900 2 6 A0A0A0 2
3 2 3.716439 -0.718308 0.113383 900 2 6 A0A0A0 3
4 7 1.252639 -0.637502 0.225903 900 2 6 A0A0A0 4
5 2 3.747967 0.717760 0.190016 900 2 6 A0A0A0 5
6 7 4.956788 -1.421715 0.021965 900 2 6 A0A0A0 6
7 7 1.291771 0.746255 0.304254 900 2 6 A0A0A0 7
8 2 5.030262 1.361167 0.164481 900 2 6 A0A0A0 8
9 7 2.508008 1.421248 0.286348 900 2 6 A0A0A0 9
10 7 6.172940 -0.746778 0.006169 900 2 6 A0A0A0 10
11 49 5.071150 3.132566 0.248323 900 13 16 E1E11E 11
12 7 6.211845 0.637360 0.075059 900 2 6 A0A0A0 12
:::
}
m_bond[13] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 2 3 2
3 2 4 1
4 3 5 1
5 3 6 1
6 4 7 2
7 5 8 1
8 5 9 2
9 6 10 2
10 7 9 1
11 8 11 1
12 8 12 2
13 10 12 1
:::
}
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
256
16
NCI_aids_few.16
256
5326-06-7
"2.00E-04 M > 2.00E-04 4"
"2.00E-04 M > 2.00E-04 4"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
16
NCI_aids_few
NCI_aids_few
0
2
m_atom[12] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
i_m_minimize_atom_index
:::
1 107 2.653614 0.577339 0.732038 900 15 15 8E236B 1
2 16 3.665963 1.249582 -0.347791 900 70 8 FF2F2F 2
3 30 1.196169 1.013914 0.068217 900 43 7 5757FF 3
4 15 2.816956 1.046857 2.127154 900 70 8 FF2F2F 4
5 2 2.827099 -1.197808 0.418566 900 2 6 A0A0A0 5
6 5 4.680276 2.145958 0.077194 900 2 6 A0A0A0 6
7 7 1.728449 -2.036691 0.613491 900 2 6 A0A0A0 7
8 7 4.049412 -1.721393 -0.008373 900 2 6 A0A0A0 8
9 6 4.100548 3.563706 0.158999 900 2 6 A0A0A0 9
10 7 1.847300 -3.402444 0.370741 900 2 6 A0A0A0 10
11 7 4.167597 -3.089061 -0.250533 900 2 6 A0A0A0 11
12 7 3.065959 -3.922977 -0.061543 900 2 6 A0A0A0 12
:::
}
m_bond[12] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 1 4 2
4 1 5 1
5 2 6 1
6 5 7 2
7 5 8 1
8 6 9 1
9 7 10 1
10 8 11 2
11 10 12 2
12 11 12 1
:::
}
}
|