47491
 OpenBabel05082101303D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.1910    2.3620   -0.4499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.6884   -0.7871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -2.1329   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    0.1691   -1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.5709    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.0673   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.1796    0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -0.6354    0.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.6275    0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    0.7576    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -0.2271    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -0.2969   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    1.0208   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.3515    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    1.2838    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966   -1.0887    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    0.3636    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    0.2291    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.4941    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -1.4162    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    0.8146    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -2.6251    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    2.1244   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.3949    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.3889    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.3047    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -1.9096    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.4338    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -1.5944    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -3.0765    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -3.3620   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -2.3720   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    1.6211   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    1.7002    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    3.1771   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 22  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
47491

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.62
11 -0.62
12 -0.01
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.87
18 -0.15
19 0.74
2 1.45
20 0.48
21 0.7
22 0.14
23 0.28
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.65
4 -0.65
5 -0.57
6 -0.36
7 -0.79
8 -0.55
9 -0.62

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
3 10 11 21 cation
3 9 11 20 cation
6 12 13 14 15 16 18 rings
6 9 10 11 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0000B98300000087

>  <PUBCHEM_MMFF94_ENERGY>
58.9936

>  <PUBCHEM_FEATURE_SELFOVERLAP>
46.656

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411136952295304240
12107183 9 17615967708178848537
12236239 1 18343303665094288035
12596602 18 18408606959392672915
12616971 3 18059846256144834382
12730499 353 18334580161836712530
12788726 201 17346608447457650984
13073987 5 18410576179932766521
13167823 11 18410007706851849466
13533116 47 18342176653070718066
13914758 101 10519719868797821407
14251732 16 18335704987442451547
14251764 18 18131354133498248883
14341114 176 18334862710154326865
14461889 52 18188772876604643834
14933364 13 18410015437608261984
15183329 4 18060701684490956637
15196674 1 18410572872781314777
16110190 28 18412547613372365705
17844677 252 18336552624807868544
1813 80 17022904549202306421
18335252 98 18262525895728545747
20645477 70 18410012109757934194
21267235 1 18339648845726340306
220451 1 17917432055074329895
22950370 63 18411981368867584177
23081809 10 18060696195670471295
23402539 116 12175621768156140171
23522609 53 17986696894316319041
23536379 177 18411420592151875147
239999 70 18411983521190232898
300161 21 17846775239372129202
3004659 81 18341615885092707494
314173 85 14908179746134346058
4073 2 18041848423187355594
4214541 1 18410291368056448121
4325135 7 18261394481067993996
5104073 3 18338510850806445088
542803 24 18409727374262359138
9996256 80 18342737438329213759

>  <PUBCHEM_SHAPE_MULTIPOLES>
430.67
17.18
2.39
0.88
4.71
0.15
-0.27
0.96
2.42
2.44
-0.15
-0.74
-0.05
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
886.308

>  <PUBCHEM_SHAPE_VOLUME>
247.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
