30231
 OpenBabel05082101303D

 79 82  0  0  1  0  0  0  0  0999 V2000
    2.8590   -1.0221    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    2.1420   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -2.9180   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -1.4540    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    1.1878   -1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    1.0033    2.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -4.4837    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -4.3698    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -3.9588   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    4.5485    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    4.4906   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.1475   -1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    3.9192   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8136   -1.7233    1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291   -2.4144    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -0.1803    0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9227   -0.1961    1.4774 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9803    0.9024    1.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2629   -2.3628    0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0357   -3.2252    1.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4646    1.2303   -0.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3316    2.2503    1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044   -3.4354   -0.1826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0743   -3.9541   -1.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3026   -3.0513   -1.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3754    3.3385    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -3.6099   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.5638   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    0.6607   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    2.8467   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    3.2303   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.0442   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    2.3290   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    2.7300   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    1.6778   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    2.2415    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.1803    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -0.1377    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095    1.5380    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247   -1.1200    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2643    0.5558    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718   -0.7732    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4073   -2.3684    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -0.5451   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -0.0986    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.6296    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -2.4469    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -2.7786    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    1.5562    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    2.5788    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.4936   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -4.9911   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -2.0587   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    3.0961   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944    3.5004    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -2.9759   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -3.6668   -3.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217   -4.6088   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967   -1.4265    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.2517    3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -4.8259    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -4.4917   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -4.4368   -3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    4.3910   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.3372   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    3.5563   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    0.9276    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859    1.2410   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    4.5926   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.6884   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970    3.0520   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    2.6769    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -0.4599    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6249    2.5704    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3118    0.8332    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -2.9527    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1065   -3.1242    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9615   -1.6446   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6461   -2.8641   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 59  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 20  1  0  0  0  0
  7 61  1  0  0  0  0
  8 23  1  0  0  0  0
  8 62  1  0  0  0  0
  9 24  1  0  0  0  0
  9 63  1  0  0  0  0
 10 26  1  0  0  0  0
 10 64  1  0  0  0  0
 11 31  1  0  0  0  0
 11 69  1  0  0  0  0
 12 32  1  0  0  0  0
 12 70  1  0  0  0  0
 13 34  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 76  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  6  0  0  0
 17 18  1  0  0  0  0
 17 45  1  1  0  0  0
 18 22  1  0  0  0  0
 18 46  1  6  0  0  0
 19 20  1  0  0  0  0
 19 47  1  1  0  0  0
 20 23  1  0  0  0  0
 20 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 26  1  0  0  0  0
 22 50  1  1  0  0  0
 23 24  1  0  0  0  0
 23 51  1  6  0  0  0
 24 25  1  0  0  0  0
 24 52  1  1  0  0  0
 25 27  1  0  0  0  0
 25 53  1  6  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  2  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 73  1  0  0  0  0
 39 41  2  0  0  0  0
 39 74  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 75  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30231

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
136
230
40
207
30
74
157
38
87
156
1
96
117
240
26
181
223
139
110
22
241
217
231
159
25
153
14
203
196
180
129
19
32
60
228
150
197
141
37
151
59
28
163
46
51
175
50
17
216
18
120
115
178
88
167
134
79
184
72
176
64
126
169
132
199
78
15
177
173
48
39
201
58
238
127
6
147
202
29
103
108
186
20
33
219
36
56
122
171
140
54
63
209
236
224
158
86
31
92
35
170
232
42
107
198
168
174
16
234
233
111
106
65
191
90
82
161
71
119
27
235
155
128
226
179
93
142
144
172
13
205
148
218
116
200
152
131
94
189
143
69
5
164
114
237
154
123
133
124
121
101
165
53
85
104
183
100
55
77
214
84
166
210
190
118
23
145
204
61
81
206
4
146
109
62
229
113
66
7
195
76
211
49
162
220
212
99
68
9
221
137
213
188
57
75
135
185
95
194
182
41
227
222
193
83
225
70
98
138
80
97
192
125
52
45
187
160
12
102
112
34
11
89
73
215
67
105
149
24
47
2
21
208
130
43
91
10
239
44

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.53
12 -0.53
13 -0.57
14 -0.36
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 -0.15
31 0.08
32 0.08
33 0.09
34 0.42
35 0.06
36 0.14
37 -0.14
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.36
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
69 0.45
7 -0.68
70 0.45
73 0.15
74 0.15
75 0.15
76 0.45
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 16 17 18 21 22 rings
6 28 29 30 31 32 33 rings
6 3 19 20 23 24 25 rings
6 37 38 39 40 41 42 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <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>
143

>  <PUBCHEM_CONFORMER_ID>
0000761700000088

>  <PUBCHEM_MMFF94_ENERGY>
159.1771

>  <PUBCHEM_FEATURE_SELFOVERLAP>
127.016

>  <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18263660471554177074
10258939 38 17749096786197452716
10939801 23 18191307280629143920
11103572 95 18339928100880335225
11443803 9 17750537220583052772
117089 54 17622454839536858095
12202916 173 18041276673230631561
13008946 119 17844235436928588488
131258 38 17245259713760059922
15274700 208 17487051417680610456
15328684 2 17203030938554943607
15347590 135 18272932747516246265
15968369 153 18412268320344790159
16990366 60 17977101259104836466
17852330 53 17916049909930987137
19301679 30 18335702689809762005
21133410 38 18059560408818057735
21197605 99 18407759239922301618
22889206 1 18057600082855170289
25222932 49 17385998430274476464
397830 11 18337388249751275629
4144715 1 18051410669371628980
4461854 278 18341050800155840662
4756261 7 18337107990376617991
50009960 94 17533759525546103323
86090 222 18188219675826219738
9896288 288 16614471481563196856

>  <PUBCHEM_SHAPE_MULTIPOLES>
796.88
22.57
6.73
1.86
48.54
2.82
-0.34
1.69
13.43
-7.02
-1.56
-2.35
1.12
3.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1699.993

>  <PUBCHEM_SHAPE_VOLUME>
436.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
