9586790
  -OEChem-04272400283D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8542    2.4063   -1.3284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.2694   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    1.7494    0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -1.2076   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    0.2165    0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.8829   -0.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -0.6454    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.2407    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    0.5181   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -1.3658    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    0.9612   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -0.9228    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4546   -1.1189   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.6644    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -0.2790   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.6550   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.9309    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603    1.2299    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065    0.3114    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -0.8820   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    1.0759   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -2.2744    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.4939    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -0.2751   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   -1.6889    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -1.7582   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    1.6520    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    2.1767    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670    0.5232    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -1.6317   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -2.5250   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.1808   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 20  2  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9586790

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.14
14 0.63
15 0.4
16 0.41
17 -0.15
18 -0.15
19 -0.15
2 -0.09
20 0.16
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.4
4 -0.62
5 -0.51
6 -0.85
7 -0.14
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 donor
3 5 6 16 cation
6 4 15 17 18 19 20 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0092486600000001

> <PUBCHEM_MMFF94_ENERGY>
60.1618

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11646440 116 16845579729412456483
12107183 9 17688024211337339729
12166972 35 18341896302753414529
12236239 1 18411702088439930616
12516196 113 17775563139558345936
12730499 353 16081374046714213112
13167823 11 18409165545464512363
13590594 115 18041284274996632924
14251752 14 18410290268281199593
14251764 18 18343302582794216673
15183329 4 18409730642653311175
17834072 33 18334857242544830091
17844677 252 18040722467688446349
18681886 176 18342735243669101274
19489759 90 16845291623116724467
20612939 158 18113623412782819996
20645477 70 18260546702037585050
21033648 29 16370992045115912125
21267235 1 18411986853340588507
221357 26 17748821904269003868
22224240 67 11959721656626098174
23402539 116 17775560936488120533
23536379 177 18410575076078458256
23559900 14 17845925338010782649
26918003 58 13183017440890289023
29717793 49 18343026579911777094
3004659 81 18411138030891251642
4073 2 17676776473451877298
4214541 1 18413107264711613529
4463277 17 18342737416759074608
46194498 28 16805326591792915734
465052 167 18343024423231903286
5104073 3 18130789018464599259
522135 26 18187081763111867816
5281201 14 17458339728308686804
5385378 56 17488477282413871255
542803 24 18260267451779645323
54446538 1 18334858316408311245
559249 180 18272649030719243023
59755656 215 17917717846989266670
59755656 520 17967532385686038483
9981440 41 17256522448996281449

> <PUBCHEM_SHAPE_MULTIPOLES>
386.78
15.77
1.78
0.93
6.9
0.61
0.02
-2.8
0.73
-1.1
0.34
-0.2
0.14
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.518

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$