11968884
  -OEChem-10012102543D

 73 77  0     1  0  0  0  0  0999 V2000
    2.7518    1.2488   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.4453    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    2.5233   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.8772   -1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    2.4057   -3.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    4.0130   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    0.2133   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -1.2270    1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -0.8557    3.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.0247    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -1.3095    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.6786   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -4.2811   -2.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -6.0163    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    3.3542    3.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    4.6532    1.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    1.1959   -1.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7856    2.3686   -2.4152 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1308   -0.0593   -0.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4964    3.7074   -1.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6187   -0.0242    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0598   -1.3530    0.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3652    1.2404   -0.6685 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1282   -1.7688    2.0521 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1551    3.6189   -0.9906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6746   -1.7487    1.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6864   -2.0760    2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    4.8792   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -0.2474   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -0.1979   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -1.5709   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -2.7462   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    1.0723    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -2.5527   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -4.0376   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -3.6514    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.6236    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    1.7242   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -5.1349   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -4.9424   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    2.8262    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    2.9266   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    3.4777    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.2868   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    2.2219   -3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -0.7872   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    4.5151   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    0.8085    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -2.1268    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.5535    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -2.7612    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    3.4598   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -2.4655    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -1.3496    3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -3.0767    3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    5.7644   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    5.0309    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    4.7926    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    2.3503   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    4.1467   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071    0.2040   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   -2.0812    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.2775    3.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.1264    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -3.5039    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.1153    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.3070   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -6.1444   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    3.4239   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -5.2405   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -6.8299    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    2.7704    3.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251    4.9576    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 59  1  0  0  0  0
  6 20  1  0  0  0  0
  6 60  1  0  0  0  0
  7 21  1  0  0  0  0
  7 61  1  0  0  0  0
  8 22  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 27  1  0  0  0  0
 10 64  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  2  0  0  0  0
 13 35  1  0  0  0  0
 13 70  1  0  0  0  0
 14 40  1  0  0  0  0
 14 71  1  0  0  0  0
 15 41  1  0  0  0  0
 15 72  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  0  0  0  0
 37 41  1  0  0  0  0
 37 66  1  0  0  0  0
 38 42  2  0  0  0  0
 38 67  1  0  0  0  0
 39 40  2  0  0  0  0
 39 68  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11968884

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.56
10 -0.68
11 -0.16
12 -0.57
13 -0.53
14 -0.53
15 -0.53
16 -0.53
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.56
24 0.28
25 0.28
26 0.28
27 0.28
29 0.09
3 -0.56
30 0.05
31 0.47
32 0.09
33 0.03
34 0.08
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 0.08
41 0.08
42 -0.15
43 0.08
5 -0.68
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
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.45
71 0.45
72 0.45
73 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
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 11 29 30 31 32 34 rings
6 2 19 21 22 24 26 rings
6 3 17 18 20 23 25 rings
6 32 34 35 36 39 40 rings
6 33 37 38 41 42 43 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>
162

> <PUBCHEM_CONFORMER_ID>
00B6A17400000001

> <PUBCHEM_MMFF94_ENERGY>
137.3891

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.215

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17183332362692559469
10074138 170 18269538494969880626
11115154 58 17337819063818042183
11421498 54 17688872359671976153
11445158 3 14494451293314390244
11763715 3 17626081407010670342
12355185 1 18193296293163787787
12422481 6 17687743839814458408
12788726 201 18122922076928918959
14068700 675 18047745194267480010
14705955 166 17489298659810443811
14840074 17 18116998771635453784
150020 26 16752942266878636626
15297060 5 17986672575973294033
15347590 135 17547566441476159176
15968369 26 15882067425051885806
19311894 1 18409457985592826990
19315092 285 17756414220895257766
19319366 153 17110722826444056998
21814621 53 17703525363380970668
229767 44 18266454304819372186
3886686 26 18411698764393719454
4616759 239 18127666362813653360
50150288 127 18048629128512116923
581034 39 18125445202816978952
70251023 43 17478644611249321396

> <PUBCHEM_SHAPE_MULTIPOLES>
791.01
9.2
8.29
2.67
8.62
5.26
-0.72
-1.33
-5.27
-9.81
1.42
1.7
-0.61
-4.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1726.126

> <PUBCHEM_SHAPE_VOLUME>
422.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$