221417
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.2231   -2.4055   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -0.8413    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -0.1049   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.1240    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.8265   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061    1.8035    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -1.3303   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -1.4471    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -2.5698    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.2030    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -1.3337    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737    2.3072   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -0.3042    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.0235    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    0.8470   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    2.1746   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    2.0863   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -0.8010    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    0.1800   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    1.8341   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    0.8878    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.1620   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.6799   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821    1.1158    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    2.6538    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.1591   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -0.4743    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -2.3150   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.6159    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -2.7569    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -3.4561   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    2.9106   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.4869   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779    2.9361    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -1.2644    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.1670    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    0.7785   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    3.1413   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    2.9829   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221417

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.14
11 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
5 0.06
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe
6 10 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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_CONFORMER_ID>
000360E900000076

>  <PUBCHEM_MMFF94_ENERGY>
34.0421

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 18264198133088358266
122479 349 18335985341185265251
13103583 49 12107782957041632031
13177829 73 18342736295683050032
14123255 352 18409730643012228149
14123256 34 8718543951747627145
1420 369 8935001481586960912
14251764 75 18337401529394749729
14774955 27 18337950087508133573
15196674 1 18410855481602998276
15322687 12 18343576339678345505
15342168 16 18410291372625702783
15342816 4 8646483076444323682
17810953 82 18336832983198882821
17834072 32 18410576205791967990
17959699 21 18413388752182862104
20621476 21 11892148936011015848
20621476 66 18409172142908942460
22182937 141 18263084464794453267
23402655 69 18339644550975055884
23845131 108 18113900434227020451
245318 6 17969520344915120789
270888 7 18410572872976922293
27216 239 18188777270166601299
2838139 119 18410005503697150573
3472631 163 18343582911231067661
4259306 186 10519980465801096297
474 4 18338516340080493427
5104073 3 18113610235986491842
543358 83 18410855447860425490
57724786 102 18041000648430256028
59124914 9 18409166602131624738
59682541 35 18260842510174406633
59682541 52 16916511320031673925
6328613 192 18262524814262314228
633830 44 18411696582476993606
76465 3 9223228550856610287
7970288 3 9295293828438660596

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
13.23
2.94
0.84
5.61
0.06
0.01
-11.61
-0.51
0.79
-0.04
0.57
0.04
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
670.563

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
