162249
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.2066    2.7945   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -2.0058   -0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -2.3079    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.7561   -0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5619   -0.3021    0.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0722   -0.3360    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    1.4636    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    1.1193    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.6915   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.4971    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -1.6488    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.2070    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    0.2295    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   -0.4325   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    0.5559   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -3.2814   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.3514   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.0208    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.7830    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -0.9131   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    2.2701   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    1.9478    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    1.6243    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    1.2188   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.0482   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -0.3051    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.6497    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    2.0358    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.5507    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    0.7671    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -1.0596   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -1.1160   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071    0.0174   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    1.1790   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750    1.2094   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -3.4455   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -4.0748   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -3.2939   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162249

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.66
16 0.28
2 -0.43
3 -0.57
4 0.06
5 0.06
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 3 acceptor
5 4 5 6 8 9 rings
5 7 10 12 13 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000279C90000002F

>  <PUBCHEM_MMFF94_ENERGY>
19.3425

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 17977658706814326373
12346645 6 18410858750110280644
12553582 1 17688319984339812851
13380535 76 18409454720990342586
13836976 161 18410007771270902541
14251717 144 18409445890785514601
15375358 24 17894625942553159473
16945 1 18113336436105853992
18186145 218 18335712671028563921
200 152 18341603820408338149
20279233 1 17531249439979878945
20645477 70 18410007702989132567
21524375 3 18337674229895030464
23419403 2 15433366904186092306
23530152 11 18269843162717495334
23557571 272 16226053288777016225
257057 1 17468183449484943506
2748010 2 18120113898429730528
3060560 45 18409450293248325644
474229 33 18412822516874962392
53917941 68 17905880732322072924
543358 83 18192145993711383417
58051976 378 18407754833507278261
581208 293 18411699872310737017
633830 44 18199491968029754597
7364860 26 18199759041679843824
81228 2 17400916891618528320
81539 233 18335139799631792391
8272917 22 18410858720652119237
9709674 26 18336270046599452547

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.14
2.91
1.18
9.08
1.99
-0.1
-2.25
-0.84
-2.35
-1
0.54
0.28
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.274

>  <PUBCHEM_SHAPE_VOLUME>
188.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
