3085207
  -OEChem-10101915293D

 24 24  0     0  0  0  0  0  0999 V2000
    1.4950    3.1108   -0.0107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -0.8359   -0.0157 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -2.9451    0.0101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.8165    0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -0.6394   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.5678    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.8710    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -0.2296    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    0.4567    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -0.2231   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    0.3690    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.4325   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0174   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484   -1.4492   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.3409   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -1.2365    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.8491   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.8268    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.3744    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    0.3816   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    1.7533   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048   -1.1669   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -2.0665   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -2.0735    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3085207

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.28
11 0.66
12 0.18
13 -0.15
15 0.18
16 0.49
2 -0.18
21 0.15
3 -0.18
4 -0.36
5 -0.43
6 -0.57
7 -0.62
8 0.34
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
6 7 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002F139700000001

> <PUBCHEM_MMFF94_ENERGY>
28.6444

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967820452582440899
11471102 20 18409448115568024364
11806522 49 18409168783779870970
12107183 9 17766006000075038411
13167823 11 18271805765815292455
13836976 161 18334581282469814142
13862211 1 18336827499116417946
13955234 65 18268992153655318065
14251717 144 18409449184914719206
14252887 29 17917717855658049278
14350574 20 18261112989143301711
14576447 43 18411419492703745446
14863182 85 18340495486986522894
15196674 1 18338517434801132128
15442244 35 18196374719083173089
15477762 27 18410575076294709902
17834072 33 18411699919840135911
200 152 18272651260012569185
20645477 70 18334574663434528679
20871998 22 18269839705695940614
21267235 1 18412833477415360246
221490 88 18263651821220653554
2255824 54 18338237179959468348
23402539 116 18339919325006381653
23557571 272 17385436601386699253
23558518 356 17541090309555995730
23559900 14 18336541733103167465
2871803 45 18187359935338005011
3286 77 18335137604898534869
33824 294 18409165523937006474
4214541 1 18410856538961771941
42630746 31 18341611577061181032
465052 167 18343308084304821695
5104073 3 18342173306758269705
7364860 26 18339923826422537472
77779 3 18410857642578339537
9709674 26 18408046221347960819

> <PUBCHEM_SHAPE_MULTIPOLES>
312.29
11.09
2.65
0.6
15.09
0.49
0
-5.4
0.11
-2.19
0
-0.06
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.221

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$