9837243
  -OEChem-05042407203D

 35 35  0     1  0  0  0  0  0999 V2000
   -1.1860   -2.5917   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    2.4513   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.4363   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.9828   -2.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -0.7039    0.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5697    0.3482    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.8434   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -0.1881   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    0.1392    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3797   -1.7190   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.9167    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.5125    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.3208   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.4506    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.6397    2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.0705    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.9366    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    1.0157   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -2.8187   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.7202   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    0.1861   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.0156   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.6084   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.5361    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    1.7505    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.8881    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    1.3411    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.6576    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.8727   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    2.2395    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -1.4891    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -0.9788    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -0.3208    3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.0411   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.6762   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9837243

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
13 0.57
2 -0.57
3 -0.66
34 0.37
35 0.37
4 -0.8
6 0.3
7 0.06
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 4 donor
5 3 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00961ABB00000001

> <PUBCHEM_MMFF94_ENERGY>
24.3217

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 10879995748285309792
11543360 7 14404897046864615912
12173636 292 17561095738602202178
12932764 1 18408047320991158410
13024252 1 16515673485753525659
13294875 104 16090641550730368773
13583140 156 17676479554247465064
13764800 53 18188216411577377264
14614273 12 18341893047294590222
14817 1 13864138076717105091
15279308 16 18260551073955414360
15342168 16 18201453462081536105
15534591 1 16773251629300926650
16945 1 17969529098010509299
18186145 218 18059867155793131084
18219364 16 18342744035140375024
20361792 2 11602832301851256258
20645477 56 18271250538297309296
20715346 28 18261405394685271010
228727 97 16773220804605369147
22959321 28 17896333574131400404
2306618 200 18200026373440077242
23211744 41 17534900784651036965
23402539 116 17603583062981312843
23493267 7 17750530481093107232
23557571 272 17751105568465864307
27216 239 18261110794156940448
2748010 2 18264784155062183310
3086196 2 16733557124902543849
81228 2 18053672661400631390

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
5.97
2.19
1.68
8.54
0.51
-0.75
-3.82
-1.04
-0.68
0.81
-1.96
-0.11
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.525

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$