5284607
 OpenBabel05082101313D

 79 80  0  0  1  0  0  0  0  0999 V2000
    4.9344    0.3221    1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.5335   -2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.2855    1.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7284    0.7253    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    4.5038    0.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3273    2.1349    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    3.0911   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -1.6587    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    4.5567    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975   -1.6287    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -3.0205    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -0.4200    2.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    3.9687   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    5.1641    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425   -3.0567   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    4.1186    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9414   -4.5100   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -2.2813   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    3.5153   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    2.5505    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    4.0403   -1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    1.8131   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    0.3365   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -0.3815   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.3271    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -1.7892    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -2.5329   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.8687   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    0.1968   -2.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -2.4341    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -3.9247   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -3.8200    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -4.5645    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    0.0994    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.8118   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    0.3617   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    5.0925   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    2.4953    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    2.0956    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    3.1688   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    2.6664   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -2.1068    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982   -2.3276    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    4.0565    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    5.6084    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -1.0232   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346   -1.1479    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -3.6239    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -3.5112   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    0.5008    2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.2121    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.6718    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    4.4787   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.9055   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    5.1005    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    6.2259    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    4.7095    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3175   -2.6042   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    5.1827    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    3.6621    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0234   -5.0733   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9128   -4.5588   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2044   -5.0125   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4189   -2.3983   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3473   -1.2099   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647   -2.6345   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    2.2603    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    3.8577   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    5.1271   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    3.5891   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    2.0744   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    2.1551   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.2873   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -0.1406   -3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -0.1308   -3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -1.8760    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -4.5281   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -4.3181    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -5.6435    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  1  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  6  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 15  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 16  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 58  1  0  0  0  0
 16 19  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  2  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284607

>  <PUBCHEM_CONFORMER_RMSD>
1.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
176
20
100
46
166
99
104
8
79
102
98
136
150
121
139
52
19
75
174
85
63
146
173
43
168
124
28
88
48
135
7
111
164
151
61
76
91
145
159
50
137
32
45
44
142
141
62
132
53
2
60
161
65
25
181
87
167
36
93
27
89
117
169
114
13
70
109
110
73
182
29
21
6
160
80
157
148
41
84
113
165
187
72
15
96
118
47
128
49
112
107
171
103
177
31
10
11
140
120
58
105
42
115
24
152
170
138
131
144
162
39
71
3
122
90
37
33
156
57
56
35
51
81
23
55
40
116
38
77
126
14
106
68
18
64
4
186
134
149
155
101
97
78
158
133
143
119
129
92
22
5
130
74
83
184
67
185
123
30
1
9
127
183
154
125
34
59
54
153
26
108
172
178
95
163
147
86
180
179
175
66
17
69
16
94
82

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
16 0.14
19 -0.28
2 -0.57
20 -0.29
21 0.14
22 0.28
23 -0.12
24 -0.12
25 0.47
26 0.09
27 0.09
28 0.47
29 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
67 0.15
76 0.15
77 0.15
78 0.15
79 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 21 hydrophobe
3 15 17 18 hydrophobe
6 23 24 25 26 27 28 rings
6 26 27 30 31 32 33 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0050A2FF00000014

>  <PUBCHEM_MMFF94_ENERGY>
57.995

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

>  <PUBCHEM_SHAPE_FINGERPRINT>
10049733 130 18198323106171400599
10794284 68 18411140196346592638
10928967 22 17903105277152611936
11374522 175 18193835067268896211
11478447 30 18334568010636826266
12147406 95 18335974367891710913
12655387 17 18339093575828695477
12717326 68 18413383250303577072
15160629 131 18338524148568207035
15320291 9 18265060145312935442
15399243 27 18268150847172428695
15484559 13 17766008572449907220
19311894 1 18118964681309358321
25222932 49 18411427228303687036
3383291 50 17908145378789375881
354706 35 17828214511969178320
4394409 98 17176867826674172349
50009960 94 18187910773219810746
50080093 196 18123751112833149154

>  <PUBCHEM_SHAPE_MULTIPOLES>
667.39
18.49
9.19
2.19
33.48
5.53
0.65
-27.36
2.6
4.23
-0.6
-1.05
-1.22
-5.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1344.493

>  <PUBCHEM_SHAPE_VOLUME>
391.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
