47938
  -OEChem-09292114273D

 41 43  0     1  0  0  0  0  0999 V2000
   -8.0655   -1.6353    0.0656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    1.2589   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    1.8400    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    1.2121    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.5871    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.5604    0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -0.1437   -0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -0.0673   -0.8556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3272    1.4036   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -0.2328   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    1.6977    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    0.1549    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.6723   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    2.0903   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.8621    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.2925    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    2.2380   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    1.0097    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.9382    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091   -0.0827    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -1.8397   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -1.2513   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -2.1139   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.9456    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756   -3.4017    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -0.8091   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.2468   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.0153   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    0.4672   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    2.5118   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.3326    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    2.7752   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.5883    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    0.5989    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -2.5149   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -3.0178   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -1.3180    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.7929    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742   -3.7100    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -4.0407    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -3.5737   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47938

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
11 0.08
12 0.14
13 0.23
14 -0.15
15 -0.15
16 0.66
17 -0.15
18 -0.15
19 0.54
2 -0.36
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 0.28
3 -0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.28
5 -0.43
6 -0.57
7 -0.57
8 0.34
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 6 acceptor
5 4 7 12 13 19 rings
6 12 13 20 21 22 23 rings
6 9 11 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000BB4200000001

> <PUBCHEM_MMFF94_ENERGY>
60.6903

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15195286451556944664
10670039 82 13551458246797513350
10693767 8 18113896061543767370
10753850 27 18335136505296924240
10939801 23 18130502059167961838
11796584 16 18202286861888498285
11809386 21 18410577258402016033
11973863 73 18410301272905200187
12236239 1 18336831982946314841
12342043 65 16198771020884500332
12596602 18 12319739163486386581
12633257 1 15123511466725899997
13533116 47 18408040728390549544
13668630 136 17822008731292927835
13685833 64 18272936050556358729
13862211 1 18409169904518389512
13885169 86 10807641325068777018
14216079 64 18272372001571591559
14251751 18 18342453716989298016
14251752 14 18408040715547891133
14251757 52 10159695798578989918
14347332 77 18408041788677895781
14428016 204 11959726096646726371
14739800 52 11170467027918885548
15183329 4 18340496641999837711
15188451 53 18273493463964794952
15326921 28 17485101700102146441
15475509 35 18201993323007945834
15510800 12 18271260360508363590
17857418 61 18342740736436361509
1813 80 18408893940206915892
1979834 28 16415492540398052948
20028762 73 18339641145145949338
2026 5 18261387797946660979
20526848 3 9439400237764270218
21033648 29 14261086354816427865
21344244 181 17894352206495970754
21344244 78 16271930436430154792
21585483 132 18336809983612855931
21637258 2 18412542115350165645
21792938 703 18041847323828702514
221357 26 16226040124296345509
22224240 67 13830133897185095053
23522609 53 18122378802189791985
23559900 14 17985822864751264681
23569943 247 18261391079496549267
270888 7 10087631611903107422
2838139 119 11819277805982881390
29717793 49 18335706095882137357
3004659 81 18271257108980334604
3014063 24 18335137562481501186
3472631 163 8502652619135636328
351380 3 18408885152808666675
397830 11 17917699202805143216
406291 66 18261950735769424482
439807 62 18407760339529004503
5104073 3 17632300098542638409
559249 180 18412545397512067353
5718773 13 18262514789613375442
59682541 52 17676492786609103252
60123966 16 15502672524495451782
6438161 24 18410288142689100043
6712543 237 16272206375188915126
7970288 3 18408882957764458322
96874 4 18409442566660779762

> <PUBCHEM_SHAPE_MULTIPOLES>
482.03
21.09
2.81
1.28
2.07
1.3
-0.43
21.2
1.52
-2.86
0.13
-1.41
-0.08
-2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.183

> <PUBCHEM_SHAPE_VOLUME>
269.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$