16193654
  -OEChem-04232406283D

 39 40  0     0  0  0  0  0  0999 V2000
    4.8187    0.2356   -2.0132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    2.4147    1.9375 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.5721    2.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.9135   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    2.8150   -0.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.7182    0.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.8455   -0.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.5609    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.7287    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.8465    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.6191    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.2541    1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.6920   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    1.8412    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -3.0470    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    0.4257   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.6917   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    2.2758    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.3849   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.0290   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.9630   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.1943   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -0.2071    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -1.6708   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    2.8573    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -3.8320    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -3.2074   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -3.1357    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    2.5772   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    1.5040    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    3.2250    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.1222   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    0.2993   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    0.2771    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.2916   -3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -0.8823   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -3.5794   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -3.1462   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -3.8767   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193654

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
219
101
17
115
232
258
105
3
267
62
140
61
87
71
100
126
242
218
124
152
94
135
209
22
99
221
131
48
98
162
145
156
208
191
9
104
252
41
176
205
12
154
102
14
259
136
85
109
83
144
202
33
28
250
116
93
39
204
192
65
149
155
266
177
73
46
106
67
194
147
178
224
97
239
10
30
225
189
34
153
54
217
53
134
143
132
263
113
129
164
245
249
95
260
240
229
172
51
49
82
84
210
108
118
5
90
130
226
77
183
161
268
253
18
80
247
133
42
166
222
238
6
167
114
175
169
76
7
201
251
265
213
233
120
200
23
158
241
60
214
26
4
88
107
163
262
264
141
123
31
187
206
11
20
236
127
69
151
8
110
75
150
96
173
237
196
2
66
170
111
157
57
220
32
190
186
198
38
203
199
216
180
139
63
230
223
261
103
121
72
43
25
248
211
74
184
128
13
160
235
79
146
119
50
24
70
58
15
195
185
197
174
59
81
125
86
68
159
234
21
44
47
56
19
45
207
228
255
231
52
89
148
215
246
138
243
257
91
182
16
256
55
35
212
92
142
64
171
179
254
117
36
112
244
40
29
137
193
227
122
188
181
37
165
27
168

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.07
11 0.62
12 -0.14
13 -0.15
14 -0.15
15 0.3
16 0.18
17 -0.15
18 0.29
19 0.3
2 -0.33
20 0.57
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
34 0.37
4 -0.56
5 -0.57
6 -0.48
7 -0.73
8 0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 6 8 9 10 11 12 rings
6 8 9 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F7187600000001

> <PUBCHEM_MMFF94_ENERGY>
54.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 14423503785361659021
121448 382 18335697273781648464
12156800 1 11651157311429881711
14817 1 16239223478944853921
15664445 248 17904727276190006621
16752209 62 17700389431173949581
16945 1 18340192029670377969
17349148 13 18334850598668273528
17357779 13 17978239579370238008
17492 54 16808120587781799023
18981168 100 15502661438224536818
20600515 1 16698329678734939417
20645476 183 18198341758671203333
22907989 373 17752507596241878124
23419403 2 16738350051244912001
23557571 272 17560219397633151688
23598291 2 17906452125991144497
238 59 17604420804225128437
2818148 4 18341603816197948795
484985 159 13469863428676158508
57262259 84 17972621027681574514
5845 1 12607406593694976256
81228 2 17683270288147257592
90525 40 17624695657260967817

> <PUBCHEM_SHAPE_MULTIPOLES>
430.9
5.68
3.66
2.43
5
1.34
-0.06
-0.41
4.87
-2.4
-0.56
-0.95
0.63
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.144

> <PUBCHEM_SHAPE_VOLUME>
252.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$