169223
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -2.1828   -0.0882   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.8832    1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -0.5070   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.1830   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.7324   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.9352   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -0.0780    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -1.4479    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.4259    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    1.1056   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -0.0928   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -1.1882    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    2.1263   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    2.4134   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    1.0649    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.5620   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.8843    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.7971   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -2.2615   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.8115   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -0.3855   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.1425   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.4215   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -0.5355    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -0.2661    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -0.9585    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -2.5284    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.8357    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.6529    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    1.0618   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -0.0241   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -1.0261   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    3.2116   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    1.8665   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.8823   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    2.4567   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    3.2711   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418    2.5326   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    1.8828    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    0.1238    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    1.1648    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169223

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 10 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00029507000000B7

>  <PUBCHEM_MMFF94_ENERGY>
14.3446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411415107668438055
11128504 68 13829844755686206730
11405975 8 18333446535083601826
12006461 19 8358243857060015471
122479 349 18411978079091693974
12596602 18 16588029025878496000
13103583 49 14057290727377267413
13675066 3 16588021286325978686
14123255 352 18410569557225090789
14178342 30 17821455672259455195
1420 369 12035724310805287808
14251751 18 9871480790105028836
14251764 38 18271528598332447328
14252887 29 14924219392444585682
17834072 32 18201157749731058148
17870717 6 11384113038323554945
17959699 21 17703514272709249689
18915474 69 10951759798630577136
193927 3 12468905465468227002
19782 4 18202277009512888182
20281475 54 8142091970173448150
20432913 95 13190344556191600284
20621476 21 13046764770972200792
20645477 56 18336553733099484527
20645477 70 17417818275355573950
212916 134 18113614560480670051
23402539 116 18260823805080408655
23402655 69 17131829854925604486
23403322 49 9223229650352309869
23500284 214 18410300168586972939
23559900 14 17988363655354945070
23590187 39 8646763404664259204
23596394 208 11455896810663189024
2871803 45 10591759857311122517
2916195 48 18411135801819270177
351380 180 18271801294495555954
4259306 186 8934997062086770944
5352402 22 13118283629359297288
548570 60 18273491265062748304
57096353 35 14836405817691260502
633830 44 18410851071331494854
7062679 13 9079110059819366380
90127 26 18410581716747017014

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
12.24
2.26
1.2
5.81
0.98
0.09
8.06
1.99
-0.2
-0.09
-0.31
-0.05
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
546.457

>  <PUBCHEM_SHAPE_VOLUME>
188

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
