106937
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
    1.7437   -0.3895   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    0.3244    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.8049    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9669    0.6980    0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2262   -1.0703    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    1.5730   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -1.3724   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.9725    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -0.1864   -0.9068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0812    1.2908   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.0999   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.3859   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.0922    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.3457   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.9133   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -0.7964    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.3431    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    0.9823    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.9848    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -2.1218   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    2.6331   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.4061   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -2.4551   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -0.9445   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    2.0510    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    0.5357    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.4646   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    1.8771   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.7067    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -1.6564    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -1.4712   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    0.9242   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    0.5311    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -1.1608   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7446   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    1.7493   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    1.2218   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.0422    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.6862    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.0164    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  6  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106937

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
52
140
76
182
59
57
154
115
124
71
110
2
3
46
151
63
44
26
22
116
77
83
136
114
45
163
55
79
125
96
179
84
39
127
164
166
149
174
169
31
16
185
102
176
161
50
37
78
145
27
120
178
38
15
23
89
62
126
25
121
171
186
132
70
113
130
56
40
86
101
173
68
43
183
123
170
41
5
134
80
29
191
153
73
47
162
58
17
72
167
147
141
42
150
30
148
19
105
11
32
180
157
74
159
36
184
66
18
129
54
12
99
158
87
135
67
24
109
49
64
28
53
155
104
172
21
4
13
107
131
33
65
48
82
111
85
122
112
20
9
187
100
34
81
188
177
8
175
165
117
152
139
6
142
91
69
95
35
181
144
10
61
93
75
189
7
146
92
97
190
106
14
133
94
160
156
128
60
138
98
118
88
137
51
103
108
168
90
143

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A1B900000034

>  <PUBCHEM_MMFF94_ENERGY>
29.145

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335982047404090119
10366900 7 17489588969624649683
11132069 177 18342741788587375925
11401426 45 18334574633865564989
11615757 297 14836404739617350931
12119455 92 17489582338052681151
12236239 1 18113054939553930483
12251169 10 18343864415744969688
124424 183 17095244722371562493
12500047 106 18060419093107559575
12670546 56 18260823791952478064
13214271 11 17275100613665740601
13533116 47 17822004281764948594
13581323 91 18410292493269197444
13675066 3 16732989729721150674
13760787 5 17749109993400177046
14993402 34 18187082883876850935
15219456 202 17346044376433316967
15653759 3 17917708011234135378
15775835 57 18411985723795799363
16945 1 18336279967968566397
17804303 29 18202002157143672041
17834072 33 18337955696387288532
18175812 5 17703788154162688109
18186145 218 13262398873206359510
19026448 4 16702028547382114124
19026448 5 18408324393462685026
200 152 17168140135147158199
20645477 70 16515956004787338210
21339142 126 18114739344049307261
22485316 2 17894911845277025426
22854114 59 16988560208434467146
23175994 123 16008752398689415391
23402539 116 18272362084191333951
23532345 42 18340759450790256041
23557571 272 17203344316031425697
23559900 14 17916880006212091038
26918003 58 16443347576597803448
296302 2 18260833717089110141
3286 77 17846208999030907576
474 4 17387705040226027204
5104073 3 18410857689290152792
53655031 270 18114178605603103571
5374978 207 18187641419089312136
573450 72 18411412891059436930
57812782 119 17418094325471551763
69090 78 17988922258542395807

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.22
1.41
1.07
5.44
0.13
0.11
-0.65
0.81
-0.67
-0.1
0.3
0.02
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.147

>  <PUBCHEM_SHAPE_VOLUME>
182.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
