6366719
 OpenBabel05082101313D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -0.4361   -0.1327    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -0.9478   -0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    0.7052    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.6812    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    1.0057   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -0.6198    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.4745   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.7541    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -0.2121    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.4123   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -0.2805    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -0.8435    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530    0.5775    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -0.9824   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198    1.5953   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    1.4233    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -1.5107    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -0.8931    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    2.0819   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.5292   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -0.3604    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -1.5861   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    0.0920   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    1.2736   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.4981    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    1.7642    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    0.3200   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -1.4220   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.4464    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -1.0832   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485   -1.5709    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    0.6155    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    0.8485    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -1.7167   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    1.3192   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    1.7273   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    2.5738   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6366719

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 0.14
14 -0.29
2 -0.57
29 0.15
34 0.15
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006125FF000000B1

>  <PUBCHEM_MMFF94_ENERGY>
25.1203

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17313106362566598156
10680689 15 18272088340366810751
10912923 1 17676199195729928443
11089746 13 16773788186922829073
11287383 113 9079111163662481927
11858739 19 17203615848137786518
12596602 18 16877948243843719713
12730499 353 15647057058301657896
13237642 15 12973602244398125565
13955234 65 16298657335788608120
14123238 8 11314025777395901459
1420 363 13334736812576098769
14251718 22 9295283945892232239
14251731 8 18131069333662878681
14251752 14 18339643347967468500
14252887 29 14490184981944742266
14573314 32 17703797985506606005
15242439 84 17704354381286945547
17834072 33 18040998461869811387
17834072 8 17418095420630241949
17834076 25 18333732425048932299
17844677 252 18337397135990839393
19433438 28 18342454885462924475
200 152 14764349336403004195
20281389 69 18408601444871461953
20645477 56 18412544298116302317
20645477 70 12463302388309561964
20767249 13 13470689247891807215
212847 35 18411699894017649512
21709351 56 17917422164202367549
22485316 2 11600009855502651101
23218964 4 18202001010271281331
23402539 116 18411412917140204087
23402655 69 17917993871409313303
23536379 177 18260829289130828266
23559900 14 15913042170829116794
32948 21 18342738511538040944
3545911 37 18131354107580667515
4047638 21 16660363705958147816
4214541 1 18272087215048300083
42788 4 18334576854089382739
4990 188 17346323721137864758
522135 26 18187362143156819594
5374978 207 11312063145119985382
542803 24 18040435499231928755
57483677 66 12031789158431021301
59755656 215 17845942831607836022
633830 44 18339633555204734894
8272917 22 18187082815564004498
90127 26 18341895255060410593
9971528 1 15626503908554539208

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
14.47
1.2
0.98
9.49
0.24
-0.02
1.71
0.71
0.77
0.11
-0.57
0.1
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.653

>  <PUBCHEM_SHAPE_VOLUME>
179.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
