30231
  -OEChem-05112422053D

 79 82  0     1  0  0  0  0  0999 V2000
    4.5239    0.1810   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -2.8032    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    1.7443    1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547   -1.8349    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.5570    0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -4.4671   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352    2.4097    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    3.8687   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    4.6245   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -5.3297    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.3404   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -2.1501   -1.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.7716   -2.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1758   -0.2525    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3864    1.6098    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -1.0751    0.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2748   -2.1086    0.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8664   -3.5237    0.4185 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4482    0.9573    0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2626    1.8458   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8320   -1.4910    0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4035   -3.7926    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3951    2.9611   -0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6659    3.7256    0.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9198    2.7450    1.1297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9390   -5.1554    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    3.4472    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.3402    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -1.3609   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.8994    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.1206   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.1398   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.1009   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.3322   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    0.0323   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229    0.9499   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    0.6316   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539    1.2738    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5767   -0.2993   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1278    0.9785    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7504   -0.5948   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0259    0.0442    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1202   -1.3196    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.9687    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977   -2.0308   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -3.6518    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    0.3297    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    1.2623   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.4583   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -3.7648   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    2.5366   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    4.3290    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    2.2564    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -5.2243    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -5.9701    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    2.7146    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    4.1756    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    3.9591    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707   -2.5125    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   -4.3650   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    2.8025    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    4.5718   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    5.2181    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -4.6001    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -2.3458   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    1.6923    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    0.1286    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -1.0162   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    2.3657   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -2.9317   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    0.8642   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    1.9990   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2551    2.0008    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701   -0.8036   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4458   -1.3235   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2560    1.3175    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1009   -1.4076    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8896   -2.2634    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3734   -1.1157    3.0346 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  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  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>
0000761700000003

> <PUBCHEM_MMFF94_ENERGY>
147.5382

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17987223612173791704
11411753 29 17969498221364076965
11456790 92 18264193747826061216
12522641 24 18413668011046151104
13008946 62 18044956798715348692
13782708 43 17460873991374752475
14114211 68 18336553802336036652
14849402 71 18272931670265353513
15328829 1 17489584532960298099
15392192 104 17968384571236744301
15419008 91 17386271131266245125
19304671 126 17560241474435855880
19315958 150 18334861632529336795
21781055 127 16200440143268928479
22149856 69 18410856521692323233
23522609 53 18060703914069925165
2747138 104 17458346317363564165
397830 11 17967811652817002053
437795 51 18261106374962172897
4760202 70 18268137825406438111
5109719 28 18260543428913529904
58083652 198 18199732693000073045
68570916 9 18201429312224151535

> <PUBCHEM_SHAPE_MULTIPOLES>
796.88
28.66
5.85
1.81
73.82
4.2
0.01
-6.23
10.99
-17.73
0.92
3.2
-0.86
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1694.38

> <PUBCHEM_SHAPE_VOLUME>
438.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$