15405344
 OpenBabel05082101323D

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.9370    1.7276   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    0.1704    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.9949    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.2446   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -1.2820    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    0.8095    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    0.6221    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    0.1189   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.1410    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.0863   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -1.4106   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.5138   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -0.4300   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.0663   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    0.2029    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.1209    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    2.0686    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    0.8055    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -0.5191   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    1.2202   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -1.7787    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -1.2562    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    1.0551    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.7585   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802    1.4807    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -0.1684    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.9270   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    0.6929   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -2.5181   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -3.0188    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -2.0805   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -1.4349   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -0.5139   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -0.6305   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.0407   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.6423    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    0.0513    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.6036    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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>
15405344

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.12
11 -0.29
12 0.49
13 0.06
14 0.14
15 -0.29
16 -0.3
31 0.15
36 0.15
37 0.15
38 0.15
6 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
5 2 3 4 7 8 rings
6 2 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00EB1120000000B5

>  <PUBCHEM_MMFF94_ENERGY>
38.1056

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489593372519886202
11128504 68 10087631650679106946
11132069 177 18343303664988805805
11287383 113 15913322516002438631
11401426 45 18201997720547956717
11543360 7 15841546370928824511
12119455 92 17894343363590440839
12251169 10 18186802486963253392
12346177 29 18339919428191416702
124424 183 17385721387403503253
12592029 89 17894912888912108259
12670545 47 17632013160820719912
12670546 56 16298381357631382021
128620 24 11095884878169070656
12932764 1 17603870047910440764
13140716 1 18263648522749028288
13380535 76 18410579478647212063
13581323 91 17676210177607863107
13583140 156 17168150082407720401
13675066 3 17988651782718311217
13760787 19 17167870793964956570
14004511 7 18335137600539906488
14897335 6 18411138021832286407
14943859 89 17167864174966516949
15375358 24 18202284714710493630
15375462 189 17458337546876704944
15375462 478 16153713111070023911
15536298 74 18059017168173820046
15775835 57 17894634763772361655
16945 1 18335144167502717031
17349148 13 18342451556119640126
17834072 33 14418146131207494734
17846911 113 18412825772201638377
17959699 21 15554452864215111403
18186145 218 18201160966207785021
19107657 47 17385721396151719485
192875 21 18344145903570172233
19422 9 13551200982514409334
200 152 14836404722516492558
20279233 1 17989212559771812662
20300324 65 17418373597552058633
20645476 183 17458920343267722470
20645477 70 16371001872043276738
212916 134 18270951388965842586
21501502 16 18120096332024071908
21524375 3 18335422365810030767
22892500 29 16845852391363902872
23402539 116 18271801315812331997
23557571 272 17703220857565784790
23559900 14 18272940427613408238
25 1 18337395946332117847
265663 24 17240199937125414979
2748010 2 18195820784276343735
296302 2 16200431377134675340
351380 180 17418369186620555080
4072396 5 18189042127534600227
4175511 318 17821447967272014911
42 15 15791450409333019520
474 4 18202286904785352401
5104073 3 18261394515754728616
57426455 114 18410851088131081480
58051976 100 17822015358016067006
69090 78 17561079211267509910
74978 22 18263364844643849252
77779 3 14923947842525405132
9971528 1 18273498953523953636
9981440 41 16837662339122262257

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.67
1.44
1.24
2.62
0.53
-0.13
-1.93
-0.4
-0.39
-0.11
0.36
-0.04
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
665.156

>  <PUBCHEM_SHAPE_VOLUME>
185.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
