125098
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.7285   -0.0449   -0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    2.4344    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.6094   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -0.5713   -0.9208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.3906   -0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7643   -1.1396    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -2.6162    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -2.7842    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.9766   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    1.0429   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    0.4304   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.0775    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.5486    0.2712 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8282   -0.1082    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.0460    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.4423    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.8904   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.1212    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.6780    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -3.1213    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -3.1068    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.4476    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -3.8437   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -2.0522   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -2.3520   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    1.5623   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    1.6148    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    0.5609   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    0.6540    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.3658    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -1.1892    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.0110   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.2610   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    2.5656    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    2.5269    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    2.8774    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.4555    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    1.4509    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -0.1918    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  1  0  0  0
 14 16  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 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
125098

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.78
12 0.28
13 0.28
2 -0.68
3 -0.57
36 0.4
4 -0.66
5 0.3
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 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>
0001E8AA000000B3

>  <PUBCHEM_MMFF94_ENERGY>
42.9404

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12077114 3 18201440319713244536
122479 349 18272088313942872824
12251169 10 18336822095741214576
12633257 1 18334847317039258056
12716301 132 17972636322123633455
13004483 165 17695051597798575414
13571099 52 17917434198399965885
15061688 2 17846495898593491369
15076042 46 18119537779938047375
16945 1 17822012003656963871
20344682 6 9439400255055077964
20645477 70 9365335945460639377
212916 134 18200578238114517384
21403212 168 18192135015094187897
21452121 103 18049444747555874497
21524375 3 18342173350040303261
21731228 192 18410013212962798363
23382010 3 13398332569479762581
23402539 116 18339916138932081967
23598291 2 17678188280794251940
2748010 2 18118714065910104359
305870 269 18265900164049616121
5706482 22 18411694404991585307
58807428 26 18261674766417872195
6992083 37 18041559247033258189
7097593 13 18115869779452332496
7364860 26 17981051808450672543
90316 7 17834693951561714011

>  <PUBCHEM_SHAPE_MULTIPOLES>
306.68
6.68
2.82
1.28
4.45
0.96
0.01
-4.24
-3.67
-2.24
-0.26
0.29
0.13
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.902

>  <PUBCHEM_SHAPE_VOLUME>
185.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
