131838765
  -OEChem-03261915083D

 70 75  0     1  0  0  0  0  0999 V2000
   -3.8250    0.2315   -0.9435 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -0.9498   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    0.7038    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.6304    2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -0.7574   -3.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.0356    1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.1640   -2.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -3.6484    3.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -1.2537   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    5.2288   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941   -3.7342   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    0.6184   -1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.1133    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    1.1593   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.7930    1.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2240    2.0319    1.4444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9951    0.5250    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    1.6331    0.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2836   -0.3945    2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.3659   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -0.5945   -1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.8551   -2.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0983   -2.1038   -1.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9389   -1.5327   -2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.3677    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.1695    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    2.8400    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.0507   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -1.5395    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5370   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    0.9293   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -1.4563    2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -2.6304    3.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    3.4877   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    3.3013    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -2.5877    3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -1.6908   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -3.7816   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    4.5966   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    4.4104    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -2.0892   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -4.1799   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    5.0579   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -3.3337   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.9980    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.7877    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.1389   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.7303   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -2.9116   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0858   -3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -2.4571   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -1.5849    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019    1.4285   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    2.9460    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -1.4185    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.5077    3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    3.1341   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    2.8177    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.6469   -4.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.7051   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -4.4516   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    2.3843    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    0.3649   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    4.7706    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -5.1515    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    5.9209   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -3.4511    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    5.9732   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -4.6200   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    1.4963   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 54  1  0  0  0  0
  5 22  1  0  0  0  0
  5 59  1  0  0  0  0
  6 26  1  0  0  0  0
  6 62  1  0  0  0  0
  7 28  1  0  0  0  0
  7 63  1  0  0  0  0
  8 36  1  0  0  0  0
  8 67  1  0  0  0  0
  9 41  1  0  0  0  0
 10 39  1  0  0  0  0
 10 68  1  0  0  0  0
 11 44  1  0  0  0  0
 11 69  1  0  0  0  0
 12 70  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 30  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  2  0  0  0  0
 29 52  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 31 53  1  0  0  0  0
 32 36  2  0  0  0  0
 32 55  1  0  0  0  0
 33 36  1  0  0  0  0
 33 56  1  0  0  0  0
 34 39  1  0  0  0  0
 34 57  1  0  0  0  0
 35 40  2  0  0  0  0
 35 58  1  0  0  0  0
 37 41  1  0  0  0  0
 37 60  1  0  0  0  0
 38 42  2  0  0  0  0
 38 61  1  0  0  0  0
 39 43  2  0  0  0  0
 40 43  1  0  0  0  0
 40 64  1  0  0  0  0
 41 44  2  0  0  0  0
 42 44  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131838765

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
63
1 1.67
10 -0.53
11 -0.53
12 -0.68
13 -0.65
14 -0.65
15 0.29
16 0.28
17 -0.14
18 0.42
19 -0.14
2 -0.36
20 0.08
21 -0.14
22 0.28
23 0.42
24 0.14
25 0.08
26 0.08
27 -0.14
28 0.08
29 -0.15
3 -0.36
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 0.08
4 -0.68
40 -0.15
41 0.08
42 -0.15
43 -0.15
44 0.08
5 -0.68
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.4
6 -0.53
60 0.15
61 0.15
62 0.45
63 0.45
64 0.15
65 0.15
66 0.15
67 0.45
68 0.45
69 0.45
7 -0.53
70 0.5
8 -0.53
9 -0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 donor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
4 1 12 13 14 anion
6 17 20 21 26 28 31 rings
6 19 25 29 32 33 36 rings
6 2 20 21 22 23 24 rings
6 27 34 35 39 40 43 rings
6 3 15 16 18 19 25 rings
6 30 37 38 41 42 44 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
540

> <PUBCHEM_CONFORMER_ID>
07DBB32D00000001

> <PUBCHEM_MMFF94_ENERGY>
136.5374

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18129373809133618061
11093857 51 17050476753531958735
11421498 54 18114172030192815763
11477941 20 17615175278714276220
11582403 64 17756170902512934610
12156800 1 17910654498192730978
133893 2 17046581677503188434
150020 26 17482548990103699275
15975801 100 17972323914982686388
19319366 153 17823394077368627379
21033650 10 18260556657982429606
21304303 282 18187370896221002346
22121540 332 18047785653049326273
238 59 17333395410221171220
24941158 1 14402040403537812283
3493558 16 16449814045104775628
35225 105 17097809921290444443
469060 322 17839494354835639238
46939830 39 17767977789195518204
57527306 92 17907269376678648520

> <PUBCHEM_SHAPE_MULTIPOLES>
833.05
7.53
6.59
3.54
2.73
2.34
1.35
3.8
-4.98
-7.9
-0.02
2.03
-1.78
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1853.393

> <PUBCHEM_SHAPE_VOLUME>
445.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$