6437300
 OpenBabel05082101313D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -1.2524    1.4894   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    2.4946    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    0.3630   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -0.7570    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    0.7195   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -2.0636   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.1584   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -3.1628    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    1.9044    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.5148    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -0.1901    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.3149    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.6054   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.4505    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.1274   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.9284    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -1.1394   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    0.0648   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    1.2535   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -0.9439    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833   -0.4342    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.1143   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    1.5340   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -2.3875   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -1.9236   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.0335    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.3562    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -3.3681    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -2.8811    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -4.0883    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    2.2579   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -0.3543    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.5962   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -2.0777    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.7409   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -2.9148    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056   -1.5116   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437300

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
7 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 11 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
006239B400000035

>  <PUBCHEM_MMFF94_ENERGY>
38.2822

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 17968647216981578575
11045515 52 18041279876665220468
11543360 7 17748826306367927884
11796584 16 18336261245615383591
12596602 18 14189279479072566623
12633257 1 15482664706107251157
12670546 177 17894348873637751812
12892183 10 12031781496162113525
12969540 114 13912323499135508075
13103583 49 17774458165059256115
13255334 9 18336545027311499803
13740256 8 18412828009895540645
14251731 5 18264771128991078147
14251732 17 10231770975864367903
14251740 79 18260270728882222043
14251751 18 18334016124713363487
14251757 5 18261679271691450667
14576447 43 18335702698689054340
14617045 38 18260268547466252603
15352361 1 18411135857421840355
15537594 2 18113620075767304659
15880784 105 16486676061520657711
18915474 69 18334012791597007140
193927 3 18131357401082267916
200 152 18338234860714103648
20261772 1 17703782635056139654
20281475 54 18410856555624877953
20403669 9 18342459261887373743
20621476 21 17775016643809661670
20621476 30 18337675196321330742
20645477 56 12035746279109657428
20693207 138 18262507200068494773
20871999 31 17822006506494664965
21054139 6 18186519895933784594
21713013 43 18040705992109204277
221357 26 18263080075760259795
221490 88 18337109085118472657
22950370 63 18412548721210151485
23379529 103 18410579521533730943
235170 7 16878213195516785991
23559900 14 18337380639074605581
238078 22 18410856542739807209
2767999 5 11602824600827039191
3004659 81 18260263023562991534
3057174 1 13262668227896800625
314173 85 17203604865627218673
314194 84 17989199378116306780
329604 57 18335423503728502918
351380 3 18201996612298545711
5104073 3 17988639658310790424
5365585 94 18270127798785315983
5486654 36 18341341063051760073
7062679 13 18337670931613750755
8217 86 18188498007061040043
8863177 126 18268710687717031787
9862886 166 18334011705218454426

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
13.45
2.82
1.04
0.71
1.26
0.04
9.04
-2.93
2.64
0.94
0.27
-0.31
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
674.559

>  <PUBCHEM_SHAPE_VOLUME>
199.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
