9846607
 OpenBabel05082101313D

 79 80  0  0  1  0  0  0  0  0999 V2000
    1.3014   -0.1197    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    4.4198   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -0.7471    1.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5139   -1.6369    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -4.7908   -0.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5250   -2.7375    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -3.6070   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    0.4226    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -4.3915    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855    0.0112    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    1.2017   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -1.5546    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -3.5268   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -5.6456   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.8638   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -3.1439    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0771    2.1415   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3077    0.1814    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -2.3168   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -1.0600   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -3.0124   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -0.2974    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.9921    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.1427    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.9178    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    2.1255    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    3.3099   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    3.3739   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    2.3318    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    2.0787   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    4.4525   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    3.2176   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    4.4032   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.2943    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -1.0107   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -2.1132   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -5.4229    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -2.2689    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -3.3834    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -2.9816   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -4.0042   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    1.0879    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    1.0177    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -5.3097    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -3.8788    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -0.5371    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   -0.6690   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    1.7211   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    1.9165    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -2.1942    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434   -0.8900    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -2.1935    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -2.6139   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -4.0790   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -6.0605   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -6.4859   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -5.0624   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779    0.1827   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.6871    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -4.0639    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613    2.6259   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0499    1.9161   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2371    2.8593   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3138    0.0304   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221   -0.8042    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982    0.7829    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -0.5236   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -2.4199   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -3.1749   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -3.9787   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -0.1071    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.8572    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    1.4166    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    3.0588    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160    2.7079   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    1.1647   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    5.3898   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    3.1791   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    5.2898   -1.1651 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  1  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>
9846607

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <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>
00963F4F0000000E

>  <PUBCHEM_MMFF94_ENERGY>
57.2042

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

>  <PUBCHEM_SHAPE_FINGERPRINT>
11227688 84 17694219968029394190
11273773 38 18337392742144122644
11374522 363 18119530088147849781
11513181 2 18341054119848361087
11828042 140 17895465935140677741
1361 2 18411132533248859835
14017579 153 18119263988642589716
14117953 113 18412261714758746742
14295345 954 18261956362249863139
14725015 67 18191296079544314658
15320467 1 18338516318257627071
15420108 30 17905878533662833960
16664035 7 17688581672007149450
20028762 73 18341889641633242733
20580484 21 18266458699373879981
20764821 26 18338218419574137262
21133410 38 18130240263230762041
21585483 110 18408327661727341935
3388396 114 16393524645909670077
4017518 198 18271811258693446478
4144715 1 18114754832292006321
4573279 73 18127121104084673119
463206 1 16970819292236622422
50150288 127 7882391386383322662
5309563 4 18195247706895585494
99344 41 18339919420402990907

>  <PUBCHEM_SHAPE_MULTIPOLES>
667.39
15.64
8.37
1.3
36.6
3.85
0.23
-6.86
-1.97
-8.01
-3.22
0.75
0.76
2.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1345.2

>  <PUBCHEM_SHAPE_VOLUME>
391.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
