119853
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -1.7678    0.8607   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.1870    0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    0.2899    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.9856   -0.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6372   -0.0314    0.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0543   -1.5287    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.7278   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.3910   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.6067   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    0.1596    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.0403   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    1.1478    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -0.2010    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    0.0201   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196   -1.1720    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    1.3177    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -1.5515   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.2613    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.9903    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -2.2276    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -1.6815   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -0.1674   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    1.6382   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    1.8313   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    2.4447    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.1846    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.9931    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.7554    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.3032   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    2.2236    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.9138    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    0.0785   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -1.0487   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -1.2931    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.1022   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    1.4563    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    2.1871   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    1.3184    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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>
119853

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 -0.29
12 0.42
13 0.66
14 0.06
2 -0.57
29 0.15
5 0.12
7 0.14
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
3 3 9 10 hydrophobe
7 3 4 5 6 7 8 11 rings

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001D42D0000002C

>  <PUBCHEM_MMFF94_ENERGY>
45.7601

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
13296908 3 18272093777410103839
14115302 16 17531252785321714827
14252887 29 17988932171026201907
15309172 13 16702019781396061141
15375358 24 18272650147378708043
16945 1 18114748136047620560
18186145 218 18336549313704549109
20279233 1 18410296917054058811
20645477 70 16988281950462043469
212847 35 9295300438434903591
22485316 2 18411979152959897463
22854114 59 16845569829069382793
23048698 100 15267344006961155215
23402539 116 18261099764865287357
23402655 69 10159704598729161107
23557571 272 18339928099793794924
23559900 14 18270403784946283454
296302 2 18113338643165136524
3286 77 17604416436960683024
449060 50 16845572045467686193
474 4 17169844494414507708
5104073 3 18271526416525413259
522135 26 11312062049586651360
74978 22 13912618163993863920
81228 2 18126022480723647993
9709674 26 18408327683223459227
9971528 1 15574707006739028084

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.96
1.43
1.22
9.02
0.05
0.25
0.24
-1.46
0.07
-0.02
-1.08
-0.21
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.257

>  <PUBCHEM_SHAPE_VOLUME>
184.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
