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|
MOE2018 3D
CORINA 4.1.0 0026 01.08.2017
239262 0 0 1 0 0 0 0 0999 V2000
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50.5840 5.0140 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
48.9230 4.0200 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
48.7920 3.3940 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
57.3340 9.3680 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
59.5530 8.3640 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
60.8400 2.0190 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
59.5150 0.0560 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
56.7800 0.5400 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
58.4190 0.1300 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
54.9810 -0.8520 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1156 1 0 0 0 0
1157 1 0 0 0 0
1158 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3159 1 0 0 0 0
3160 1 0 0 0 0
3161 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6162 1 0 0 0 0
6163 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8164 1 0 0 0 0
8165 1 0 0 0 0
8166 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10167 1 0 0 0 0
11 12 2 0 0 0 0
11154 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14168 1 0 0 0 0
14169 1 0 0 0 0
15 16 1 0 0 0 0
15170 1 0 0 0 0
15171 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16154 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18153 1 0 0 0 0
19 20 1 0 0 0 0
19172 1 0 0 0 0
19173 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
22 23 1 0 0 0 0
22174 1 0 0 0 0
22175 1 0 0 0 0
23176 1 0 0 0 0
23239 1 0 0 0 0
24 25 1 0 0 0 0
24153 1 0 0 0 0
25 26 1 0 0 0 0
25177 1 0 0 0 0
25178 1 0 0 0 0
26 27 1 0 0 0 0
26152 2 0 0 0 0
27 28 2 0 0 0 0
27179 1 0 0 0 0
28 29 1 0 0 0 0
28180 1 0 0 0 0
29 30 1 0 0 0 0
29151 2 0 0 0 0
30 31 1 0 0 0 0
30 36 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37150 2 0 0 0 0
38 39 2 0 0 0 0
38181 1 0 0 0 0
39 40 1 0 0 0 0
39182 1 0 0 0 0
40 41 1 0 0 0 0
40149 2 0 0 0 0
41 42 1 0 0 0 0
41148 2 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43115 1 0 0 0 0
44 45 2 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46183 1 0 0 0 0
47 48 1 0 0 0 0
47184 1 0 0 0 0
48 49 2 0 0 0 0
48185 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50114 2 0 0 0 0
51 52 2 0 0 0 0
51186 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53113 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57113 1 0 0 0 0
58 59 2 0 0 0 0
58112 1 0 0 0 0
59 60 1 0 0 0 0
59187 1 0 0 0 0
60 61 1 0 0 0 0
60 71 2 0 0 0 0
61 62 1 0 0 0 0
61 66 1 0 0 0 0
62 63 1 0 0 0 0
62188 1 0 0 0 0
62189 1 0 0 0 0
63 64 1 0 0 0 0
63190 1 0 0 0 0
63191 1 0 0 0 0
64 65 1 0 0 0 0
64192 1 0 0 0 0
64193 1 0 0 0 0
65 66 1 0 0 0 0
65194 1 0 0 0 0
65195 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
69196 1 0 0 0 0
69197 1 0 0 0 0
71 72 1 0 0 0 0
71112 1 0 0 0 0
72 73 2 0 0 0 0
72198 1 0 0 0 0
73 74 1 0 0 0 0
73199 1 0 0 0 0
74 75 1 0 0 0 0
74111 2 0 0 0 0
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75200 1 0 0 0 0
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78 79 1 0 0 0 0
78111 1 0 0 0 0
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79109 1 0 0 0 0
80 81 2 0 0 0 0
80 86 1 0 0 0 0
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82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 2 0 0 0 0
84203 1 0 0 0 0
85 86 1 0 0 0 0
85204 1 0 0 0 0
86 87 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
91109 1 0 0 0 0
92 93 2 0 0 0 0
92108 1 0 0 0 0
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93205 1 0 0 0 0
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95107 1 0 0 0 0
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96104 1 0 0 0 0
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98207 1 0 0 0 0
99100 2 0 0 0 0
99103 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101208 1 0 0 0 0
101209 1 0 0 0 0
102103 1 0 0 0 0
102210 1 0 0 0 0
102211 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
104212 1 0 0 0 0
105106 1 0 0 0 0
105213 1 0 0 0 0
105214 1 0 0 0 0
106215 1 0 0 0 0
106216 1 0 0 0 0
107108 2 0 0 0 0
108217 1 0 0 0 0
109110 2 0 0 0 0
113114 1 0 0 0 0
114218 1 0 0 0 0
115116 1 0 0 0 0
115148 1 0 0 0 0
116117 1 0 0 0 0
116219 1 0 0 0 0
116220 1 0 0 0 0
117118 1 0 0 0 0
117221 1 0 0 0 0
117222 1 0 0 0 0
118119 1 0 0 0 0
118143 2 0 0 0 0
119120 2 0 0 0 0
119223 1 0 0 0 0
120121 1 0 0 0 0
120141 1 0 0 0 0
121122 2 0 0 0 0
121139 1 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
123136 1 0 0 0 0
124125 1 0 0 0 0
124224 1 0 0 0 0
125126 1 0 0 0 0
125134 2 0 0 0 0
126127 2 0 0 0 0
126131 1 0 0 0 0
127128 1 0 0 0 0
127225 1 0 0 0 0
128129 2 0 0 0 0
128130 1 0 0 0 0
130131 2 0 0 0 0
131132 2 0 0 0 0
131133 1 0 0 0 0
134135 1 0 0 0 0
134226 1 0 0 0 0
135136 2 0 0 0 0
135227 1 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
137139 1 0 0 0 0
139140 1 0 0 0 0
141142 2 0 0 0 0
141228 1 0 0 0 0
142143 1 0 0 0 0
142147 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
145229 1 0 0 0 0
145230 1 0 0 0 0
146147 1 0 0 0 0
146231 1 0 0 0 0
146232 1 0 0 0 0
149150 1 0 0 0 0
149233 1 0 0 0 0
150234 1 0 0 0 0
151152 1 0 0 0 0
151235 1 0 0 0 0
152236 1 0 0 0 0
153237 1 0 0 0 0
153238 1 0 0 0 0
154155 2 0 0 0 0
M CHG 1 23 1
M CHG 1 54 -1
M CHG 1 88 -1
M CHG 1 133 -1
M END
> <$File>
/tmp/tmpf24VV8/step3.mdb
> <mseq>
1
> <rmsd>
0.8674328
> <rmsdx>
100.8674
> <hitmap>
264 0 129 132 130 279 280
> <rseq>
1
> <S>
3047.133
> <rmsd_refine>
2.54278
> <E_conf>
1099.921
> <E_score1>
50656.68
> <E_refine>
3047.133
> <PLIF_pronum>
1
> <PLIF_raw>
[[52,54,129,129,130,130,132,133,130,130,132,58,112,71,60,59,9,9,9,9,9,13,13,13,13,13,12,12,12,12,12,11,11,11,11,11,10,10,10,10,10],[318,318,2986,4300,3564,3570,3570,3506,3564,3570,3570,4256,4256,4256,4256,4256,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386],[21,21,182,266,221,221,221,217,221,221,221,263,263,263,263,263,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25],[2,2,4,2,2,2,2,4,7,7,7,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10],[0.7,0.5,0.8,7.5,4.4,0.5,1.6,3.8,4.327610669,2.637467417,3.421198051,0.6,0.6,0.6,0.6,0.6,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005]]
> <index>
1
> <Dominant_Ionic_Form_at_pH>
7.4
> <Dominant_Ionic_Form_at_pH_Part>
0.37
> <Record_ID>
1
> <ph4score>
-17.14286
> <FINAL_SCORE>
3029.99
> <Weight>
2027.162
> <chiral>
6
> <rings>
24
> <reactive>
1
> <a_heavy>
148
> <b_Cont_Rot>
3
> <structure_score>
-0.4735685
> <rmsd_score>
-17.14286
> <score_with_structure>
663.3332
$$$$
|
