9813855
  -OEChem-12242200003D

 38 37  0     1  0  0  0  0  0999 V2000
    0.5196   -1.4562   -1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    1.8120   -1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.9396   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -2.6824    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -1.4425    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.6648    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    2.7475    0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    0.5009    0.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6313    0.5248   -0.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8485   -0.8084    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    1.7384    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    1.3360    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7320    1.3016   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.7137   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.6839   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.9474    2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.7393   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624   -1.6400    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    0.5060   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.3979   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.8879    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.6735    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    2.6530    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    1.8064    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    1.7218    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    0.2155    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.8357    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.2887   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    0.7785    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.2136    2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -1.9416    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.8244    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -1.1134   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -0.8105   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    3.2326   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    2.8240    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -2.2190   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -3.2507    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9813855

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
12 0.33
13 0.57
15 0.66
17 0.06
18 0.66
2 -0.57
26 0.37
3 -0.57
35 0.36
36 0.36
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 1 3 15 anion
3 4 5 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0095BF5F00000001

> <PUBCHEM_MMFF94_ENERGY>
21.8557

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917424341366021809
11471102 22 17703790310236426684
12382932 28 18200600327268606555
12633257 1 18342454811741839464
12716301 132 18268443347071393462
13583140 156 18119498082199012720
13693222 15 18341324591097935521
14178342 30 18197778791231821193
14289901 80 17418095429304715457
15375358 24 18343297085405006461
15852999 172 18047731738008328493
16945 1 18200604686517922533
18981168 100 16774079535892326514
19049666 15 17915472596594161533
19930374 2 18262788580286483983
20671657 53 14129051487703908188
232386 152 18186236229827141314
23419403 2 17689960816571027181
23559900 14 18270974461387744876
23598291 2 16443350849294187959
24859131 72 18338502093336498802
2748010 2 17845941710410375028
474 4 15051149303698342218
568465 68 17560793368398684608
6049 1 17702963447316856812
81228 2 18339372881208793553

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
6.48
2.44
1.88
1.67
0.18
-0.46
-1.36
3.1
-1.64
0.49
1.46
-0.6
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.154

> <PUBCHEM_SHAPE_VOLUME>
199.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$