62876
 OpenBabel05082101303D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.0844   -0.8711    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    0.4429   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -0.5616   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.5607    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -0.2250   -0.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6232    0.5218    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    1.7401   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    1.0518   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    0.7690   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -1.3174   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.4925    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    1.2041    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.5406   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    0.3067    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -1.4380   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595   -1.0143    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -1.1180   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.1247   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -1.9759    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -2.4273   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.5450   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.0637    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    1.0886    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.4869   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    2.2622   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    0.3750   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.8210   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -2.0687   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -1.8363   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.9503   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    0.9731    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    1.9971   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    2.2574    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    2.2314    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -0.9169   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    0.6367    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -2.4653   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -1.7127    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62876

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.56
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.28
5 0.56
7 0.14
8 0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
6 9 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000F59C0000008B

>  <PUBCHEM_MMFF94_ENERGY>
44.8167

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17203316806781706331
11370993 144 18058173829907077203
11552529 35 17632003264800001407
12251169 10 18272654541314868293
12596602 18 18201445770216979123
13237642 15 18333729126556325200
14289901 80 18113896010119963448
14341114 176 18272377459752260384
14341114 328 18413107268916929832
14573314 32 9871745802197377864
14787075 74 18114180886795305128
14848160 23 14851879275283950936
15183329 4 11240009949197055920
15880784 105 18411140212318264466
17349148 13 15864359017139568672
17834072 14 12829484831766385766
18186145 218 12751229316331324982
18222031 100 15357696362864336126
18785283 64 18193271021698251920
19433438 38 13406792216444430523
19784866 170 17775571913812625293
200 152 14779269704622559647
20621476 91 17532084063356811360
20671657 53 14201405975281894279
21079973 296 17894915143753854266
21503847 285 15123502627725364346
21637258 2 15647350675361982449
231179 274 14189576299576788406
23402539 116 11458415834525354030
23557571 272 18042692702014512660
23559900 14 17973149648510102922
4325135 7 18334859445973952796
449060 50 17846502500010771533
458136 41 17561083571134387614
5104073 3 18261386681692169640
59027123 10 8502364529745830907
59682541 35 18188771785640895256
59755656 520 11383838194987456709
633830 44 15051437337195445888
6442390 28 18409447016652917890
9882013 296 18410289216261885072

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.68
1.73
1.21
8.25
0.05
-0.12
1
4.86
0.16
-0.16
-0.3
0.02
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.036

>  <PUBCHEM_SHAPE_VOLUME>
189.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
