8834
 OpenBabel05082101303D

 39 38  0  0  1  0  0  0  0  0999 V2000
    1.4621   -0.1868   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.2347   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.8970    0.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4441    0.5653    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    2.1377   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    0.1675    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    3.0412    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.0451   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    0.0617    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -1.0370   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.4731   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -2.3809    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -1.0704   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -1.8050    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -2.1971    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.8659   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -0.2837    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    0.5761    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    2.2299    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    3.0948   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -0.7684    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.8980    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    3.0605    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    4.0064    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    2.9634    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    0.9247   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.3001   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    1.0071    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -3.0022    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -2.3399    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -2.8945   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.7342   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -1.4289   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.0760   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -2.5677   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.7384    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -1.4546    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -3.1647    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.2753    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  6  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  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  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
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8834

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.66
12 0.14
13 0.14
14 0.06
2 -0.57
28 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 10 12 13 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000228200000035

>  <PUBCHEM_MMFF94_ENERGY>
20.908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18410856533891117409
12553582 1 18340503204440976859
12633257 1 17560244604685241250
12715332 25 18193840336803534097
13004483 165 18339629053978768827
13083527 12 18342162406405955104
13931106 250 18195235620926316277
14251757 17 17242707837070042551
14787075 74 18198350739833044848
15375462 189 18337408122200411665
17834072 14 18411408536020594769
1798214 20 18409726283393770887
20621476 51 17395270448692437090
20626108 58 17774431815329419375
20671657 53 18335137604982567093
21250096 35 18412258454393291847
22112679 90 17986419800000118817
22802520 49 17459195234492013669
23388829 49 18336841826625910572
23419403 2 18050812676979785244
23532345 11 17345771689207483683
23557571 272 17560533793333888257
251288 83 16917061221895405226
257057 1 18410573972282880256
3086196 2 18198616644993638416
58143232 49 18409728426788095238
603831 33 18263384558744347676
6338986 31 18410013229936991105
81228 2 17843990077534888041
85463 6 18271796883184601182
9882013 296 12031789180222174021

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.1
3.04
1.33
0.19
0.95
0.08
-6.29
0.9
-0.28
-0.65
0.19
0.23
-1.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
555.085

>  <PUBCHEM_SHAPE_VOLUME>
185.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
