File: Issue3185548.2.mol

package info (click to toggle)
rdkit 201403-1
links: PTS, VCS
area: main
in suites: jessie, jessie-kfreebsd
size: 62,288 kB
ctags: 15,156
sloc: cpp: 125,376; python: 55,674; java: 4,831; ansic: 4,178; xml: 2,499; sql: 1,775; yacc: 1,551; lex: 1,051; makefile: 353; fortran: 183; sh: 148; cs: 93
file content (827 lines) | stat: -rw-r--r-- 34,255 bytes
parent folder | download | duplicates (10)
21028928
  -OEChem-10111005542D

333372  0     1  0  0  0  0  0999 V2000
   10.5028    0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3580    2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414   -1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.9256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4013    0.7296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1925    2.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3580    1.3167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7904   -1.0890    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6336    0.3513    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2479   -0.6619    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7535   -2.2109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4967   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0270    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4066    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0270    2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1925    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1149   -0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -4.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3580    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2240    3.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -3.7212    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3749   -2.5186    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1538   -4.5618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3280   -3.1114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3821   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9826    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305    4.2964    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6361    2.7474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6221   -3.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7558    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -3.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5161    5.3096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6730    3.8692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1643   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5103    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2051    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -5.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3633    4.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472    5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1844    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0935    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247   -2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826   -6.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5975   -4.5498    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6845    5.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3433   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3607    3.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707   -1.3983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0396   -1.3983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8981    5.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2052   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    4.8422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6635    4.8953    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4352   -0.6833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6094    0.7671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8016    5.7196    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8289    5.3771    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3034   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8841   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4399   -1.5774    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0264   -1.9333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4621   -7.1172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6276   -5.6718    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9019    4.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -6.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.1572    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6563    1.3599    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4979    5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -7.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9543   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -4.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0490   -5.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    6.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486   -6.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -7.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2052   -2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3154   -5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    6.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    6.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4436   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9119   -2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    6.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    4.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2123   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6706    6.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281   -6.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -7.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9719   -4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975   -4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    7.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664    1.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456    0.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1925    3.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487   -0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723    0.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330   -0.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091   -2.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7053   -0.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080   -0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972   -0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9318    0.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    3.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588    3.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0731   -1.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7237   -0.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633   -1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648   -1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459    2.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664    2.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8225    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5624    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375    2.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2390    2.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    1.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656   -1.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1459    3.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    3.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554   -3.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269   -1.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -0.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541   -4.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -1.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -3.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -5.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092   -1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -1.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6018    1.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    1.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    3.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1916    2.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    2.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    1.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322    1.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562    1.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175   -4.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -5.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -2.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -4.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -4.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549    5.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7312    4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372   -2.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997   -4.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6024   -3.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -2.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -4.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006   -5.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8170    4.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0494    3.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380    1.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9153    1.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7094    3.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2907    4.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7724   -3.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349   -3.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4770   -2.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556   -4.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -5.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821    4.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482    3.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859    6.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2888    6.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9557    3.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6062    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337   -1.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424   -1.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    4.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    4.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    5.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -1.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9234   -0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3263    0.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586    0.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999   -0.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601   -0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1300    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6240   -1.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673   -1.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -6.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9990   -7.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    1.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    2.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5556    3.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876    3.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    3.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811   -0.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838   -0.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    1.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    1.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007    5.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045   -5.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672   -6.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334   -3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478   -2.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7752   -2.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817   -3.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -6.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653   -5.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -3.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -4.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -4.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -8.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0261   -8.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028   -5.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328   -6.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5898   -2.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549   -3.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575   -6.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -5.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    6.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    6.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817    6.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    7.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0974   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5294   -2.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8367   -2.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935   -3.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -1.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582    6.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    6.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6861    4.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9181    5.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0726    5.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    1.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    6.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664    6.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6550    1.6937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5175    1.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3596    2.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5191   -1.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7511   -0.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055   -0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    2.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -1.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8022   -2.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6492   -2.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    5.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    5.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094    6.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638    6.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    4.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    4.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -1.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -1.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -1.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181   -7.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650   -6.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6381   -6.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -7.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -8.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -8.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211   -4.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4842   -3.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -3.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -4.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438   -4.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9158   -4.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    7.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    8.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    7.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    0.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5138  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6139  1  0  0  0  0
  7 26  1  0  0  0  0
  7140  1  0  0  0  0
  8 27  1  0  0  0  0
  8141  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9142  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10143  1  0  0  0  0
 11 32  1  0  0  0  0
 11144  1  0  0  0  0
 12 33  1  0  0  0  0
 12145  1  0  0  0  0
 13146  1  0  0  0  0
 13147  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 39  1  0  0  0  0
 18148  1  0  0  0  0
 18149  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 65  1  0  0  0  0
 20150  1  0  0  0  0
 20151  1  0  0  0  0
 21152  1  0  0  0  0
 21153  1  0  0  0  0
 22154  1  0  0  0  0
 22155  1  0  0  0  0
 23156  1  0  0  0  0
 23157  1  0  0  0  0
 24158  1  0  0  0  0
 24159  1  0  0  0  0
 25160  1  0  0  0  0
 25161  1  0  0  0  0
 26164  1  0  0  0  0
 26165  1  0  0  0  0
 27162  1  0  0  0  0
 27163  1  0  0  0  0
 28166  1  0  0  0  0
 28167  1  0  0  0  0
 29168  1  0  0  0  0
 29169  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 47  1  0  0  0  0
 30 56  1  0  0  0  0
 31 34  1  0  0  0  0
 31170  1  0  0  0  0
 31171  1  0  0  0  0
 32174  1  0  0  0  0
 32175  1  0  0  0  0
 33172  1  0  0  0  0
 33173  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 34 60  1  0  0  0  0
 35 37  1  0  0  0  0
 35 48  1  0  0  0  0
 35176  1  0  0  0  0
 36 38  1  0  0  0  0
 36 49  1  0  0  0  0
 36177  1  0  0  0  0
 37 53  1  0  0  0  0
 37179  1  0  0  0  0
 38 52  1  0  0  0  0
 38178  1  0  0  0  0
 39 40  1  0  0  0  0
 39180  1  0  0  0  0
 39181  1  0  0  0  0
 40 52  1  0  0  0  0
 40 53  1  0  0  0  0
 40104  1  0  0  0  0
 41 55  1  0  0  0  0
 41182  1  0  0  0  0
 41183  1  0  0  0  0
 42 50  1  0  0  0  0
 42 64  1  0  0  0  0
 42184  1  0  0  0  0
 43 51  1  0  0  0  0
 43 63  1  0  0  0  0
 43185  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44106  1  0  0  0  0
 45 57  1  0  0  0  0
 45186  1  0  0  0  0
 45187  1  0  0  0  0
 46 59  1  0  0  0  0
 46188  1  0  0  0  0
 46189  1  0  0  0  0
 47190  1  0  0  0  0
 47191  1  0  0  0  0
 48194  1  0  0  0  0
 48195  1  0  0  0  0
 49192  1  0  0  0  0
 49193  1  0  0  0  0
 50 54  1  0  0  0  0
 50 68  1  0  0  0  0
 50196  1  0  0  0  0
 51 54  1  0  0  0  0
 51 69  1  0  0  0  0
 51197  1  0  0  0  0
 52198  1  0  0  0  0
 52201  1  0  0  0  0
 53199  1  0  0  0  0
 53200  1  0  0  0  0
 54 71  1  0  0  0  0
 54121  1  0  0  0  0
 55 83  1  0  0  0  0
 55 84  1  0  0  0  0
 55 85  1  0  0  0  0
 56 58  1  0  0  0  0
 56202  1  0  0  0  0
 56203  1  0  0  0  0
 57 91  1  0  0  0  0
 57 94  1  0  0  0  0
 57 95  1  0  0  0  0
 58 66  1  0  0  0  0
 58 67  1  0  0  0  0
 58101  1  0  0  0  0
 59 92  1  0  0  0  0
 59 96  1  0  0  0  0
 59 97  1  0  0  0  0
 60 61  1  0  0  0  0
 60204  1  0  0  0  0
 60205  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61124  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 71  1  0  0  0  0
 62125  1  0  0  0  0
 63206  1  0  0  0  0
 63207  1  0  0  0  0
 64208  1  0  0  0  0
 64209  1  0  0  0  0
 65210  1  0  0  0  0
 65211  1  0  0  0  0
 65212  1  0  0  0  0
 66 89  1  0  0  0  0
 66108  1  0  0  0  0
 66214  1  0  0  0  0
 67 90  1  0  0  0  0
 67107  1  0  0  0  0
 67213  1  0  0  0  0
 68217  1  0  0  0  0
 68218  1  0  0  0  0
 69215  1  0  0  0  0
 69216  1  0  0  0  0
 70 83  1  0  0  0  0
 70 87  1  0  0  0  0
 70 88  1  0  0  0  0
 70126  1  0  0  0  0
 71219  1  0  0  0  0
 71220  1  0  0  0  0
 72 92  1  0  0  0  0
 72 98  1  0  0  0  0
 72 99  1  0  0  0  0
 72127  1  0  0  0  0
 73 76  1  0  0  0  0
 73 85  1  0  0  0  0
 73 87  1  0  0  0  0
 73221  1  0  0  0  0
 74 76  1  0  0  0  0
 74 84  1  0  0  0  0
 74 88  1  0  0  0  0
 74222  1  0  0  0  0
 75 81  1  0  0  0  0
 75 82  1  0  0  0  0
 75 91  1  0  0  0  0
 75223  1  0  0  0  0
 76113  1  0  0  0  0
 76128  1  0  0  0  0
 77 81  1  0  0  0  0
 77 94  1  0  0  0  0
 77100  1  0  0  0  0
 77225  1  0  0  0  0
 78 82  1  0  0  0  0
 78 95  1  0  0  0  0
 78100  1  0  0  0  0
 78224  1  0  0  0  0
 79 86  1  0  0  0  0
 79 96  1  0  0  0  0
 79 98  1  0  0  0  0
 79226  1  0  0  0  0
 80 86  1  0  0  0  0
 80 97  1  0  0  0  0
 80 99  1  0  0  0  0
 80227  1  0  0  0  0
 81116  1  0  0  0  0
 81129  1  0  0  0  0
 82115  1  0  0  0  0
 82130  1  0  0  0  0
 83228  1  0  0  0  0
 83229  1  0  0  0  0
 84231  1  0  0  0  0
 84233  1  0  0  0  0
 85230  1  0  0  0  0
 85232  1  0  0  0  0
 86119  1  0  0  0  0
 86131  1  0  0  0  0
 87117  1  0  0  0  0
 87235  1  0  0  0  0
 88118  1  0  0  0  0
 88234  1  0  0  0  0
 89 93  1  0  0  0  0
 89112  1  0  0  0  0
 89237  1  0  0  0  0
 90 93  1  0  0  0  0
 90111  1  0  0  0  0
 90236  1  0  0  0  0
 91238  1  0  0  0  0
 91239  1  0  0  0  0
 92240  1  0  0  0  0
 92241  1  0  0  0  0
 93114  1  0  0  0  0
 93132  1  0  0  0  0
 94242  1  0  0  0  0
 94243  1  0  0  0  0
 95244  1  0  0  0  0
 95245  1  0  0  0  0
 96246  1  0  0  0  0
 96247  1  0  0  0  0
 97248  1  0  0  0  0
 97249  1  0  0  0  0
 98122  1  0  0  0  0
 98251  1  0  0  0  0
 99123  1  0  0  0  0
 99250  1  0  0  0  0
100120  1  0  0  0  0
100252  1  0  0  0  0
101102  1  0  0  0  0
101253  1  0  0  0  0
101254  1  0  0  0  0
102111  1  0  0  0  0
102112  1  0  0  0  0
102133  1  0  0  0  0
103107  1  0  0  0  0
103108  1  0  0  0  0
103114  1  0  0  0  0
103134  1  0  0  0  0
104255  1  0  0  0  0
104256  1  0  0  0  0
104257  1  0  0  0  0
105113  1  0  0  0  0
105117  1  0  0  0  0
105118  1  0  0  0  0
105135  1  0  0  0  0
106262  1  0  0  0  0
106263  1  0  0  0  0
106264  1  0  0  0  0
107258  1  0  0  0  0
107261  1  0  0  0  0
108259  1  0  0  0  0
108260  1  0  0  0  0
109115  1  0  0  0  0
109116  1  0  0  0  0
109120  1  0  0  0  0
109136  1  0  0  0  0
110119  1  0  0  0  0
110122  1  0  0  0  0
110123  1  0  0  0  0
110137  1  0  0  0  0
111267  1  0  0  0  0
111268  1  0  0  0  0
112265  1  0  0  0  0
112266  1  0  0  0  0
113269  1  0  0  0  0
113270  1  0  0  0  0
114271  1  0  0  0  0
114272  1  0  0  0  0
115273  1  0  0  0  0
115274  1  0  0  0  0
116275  1  0  0  0  0
116276  1  0  0  0  0
117279  1  0  0  0  0
117280  1  0  0  0  0
118277  1  0  0  0  0
118278  1  0  0  0  0
119281  1  0  0  0  0
119282  1  0  0  0  0
120283  1  0  0  0  0
120284  1  0  0  0  0
121285  1  0  0  0  0
121286  1  0  0  0  0
121287  1  0  0  0  0
122290  1  0  0  0  0
122291  1  0  0  0  0
123288  1  0  0  0  0
123289  1  0  0  0  0
124292  1  0  0  0  0
124293  1  0  0  0  0
124294  1  0  0  0  0
125295  1  0  0  0  0
125296  1  0  0  0  0
125297  1  0  0  0  0
126298  1  0  0  0  0
126299  1  0  0  0  0
126300  1  0  0  0  0
127301  1  0  0  0  0
127302  1  0  0  0  0
127303  1  0  0  0  0
128304  1  0  0  0  0
128305  1  0  0  0  0
128306  1  0  0  0  0
129308  1  0  0  0  0
129309  1  0  0  0  0
129310  1  0  0  0  0
130307  1  0  0  0  0
130311  1  0  0  0  0
130312  1  0  0  0  0
131313  1  0  0  0  0
131314  1  0  0  0  0
131315  1  0  0  0  0
132316  1  0  0  0  0
132317  1  0  0  0  0
132318  1  0  0  0  0
133319  1  0  0  0  0
133320  1  0  0  0  0
133321  1  0  0  0  0
134322  1  0  0  0  0
134323  1  0  0  0  0
134324  1  0  0  0  0
135325  1  0  0  0  0
135326  1  0  0  0  0
135327  1  0  0  0  0
136328  1  0  0  0  0
136329  1  0  0  0  0
136330  1  0  0  0  0
137331  1  0  0  0  0
137332  1  0  0  0  0
137333  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21028928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
5520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_NIST_INCHI>
InChI=1S/C137H196/c1-106-20-77-85-40-125(41-86(118(85,13)51-106)78(21-106)120(77,15)62-125)65-128-44-99-97-36-114(9)37-98(135(97,68-128)72-133-60-113(8)32-93-95(133)34-112(7)35-96(133)94(33-113)132(93,59-112)70-130-57-110(5)24-81-89(130)28-108(3)29-90(130)82(25-110)116(81,11)53-108)100(45-128)134(99,61-114)73-137-69-129(66-126-42-87-79-22-107(2)23-80(121(79,16)63-126)88(43-126)119(87,14)52-107)48-103-101(137)46-127(64-124-38-75-74-19-115(10)55-122(75,17)105(50-124)123(18,56-115)76(74)39-124)47-102(137)104(49-129)136(103,67-127)71-131-58-111(6)26-83-91(131)30-109(4)31-92(131)84(27-111)117(83,12)54-109/h74-105H,19-73H2,1-18H3

> <PUBCHEM_NIST_INCHIKEY>
WEIVFWHNYSULFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
42.6

> <PUBCHEM_EXACT_MASS>
1868.700257

> <PUBCHEM_MOLECULAR_FORMULA>
C137H196

> <PUBCHEM_MOLECULAR_WEIGHT>
1843.02214

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)CC67CC8C9CC1(CC(C9(C6)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)C)C)C)C)C)C(C7)C8(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)C)C)C)CC12CC3C4CC5(CC3(C(C1)C(C5)(C4C2)C)C)C)CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)CC67CC8C9CC1(CC(C9(C6)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)C)C)C)C)C)C(C7)C8(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)C)C)C)CC12CC3C4CC5(CC3(C(C1)C(C5)(C4C2)C)C)C)CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1841.533706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
137

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
32

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  28  3
11  32  3
12  33  3
35  48  3
36  49  3
37  53  3
38  52  3
42  64  3
43  63  3
5  25  3
50  68  3
51  69  3
6  24  3
66  108  3
67  107  3
7  26  3
73  85  3
74  84  3
77  94  3
78  95  3
79  96  3
8  27  3
80  97  3
81  129  3
82  130  3
87  117  3
88  118  3
89  112  3
9  29  3
90  111  3
98  122  3
99  123  3

$$$$