61415
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.0081    1.3830   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.3842    0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    0.6180    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    1.5416    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.2611    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    2.4531    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.1633   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.8531   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -1.2422   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    0.6309   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -2.7246    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    1.6923    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.3501   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -3.1086    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.2543   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.0303   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    2.1619    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    0.9312    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.8879    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    0.3655    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    3.1260    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    3.1001    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -1.7931    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.8346   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.0897   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.4396   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -0.6975    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -1.0454    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    0.8870   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    0.9035   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -3.3365   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -2.9529   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    0.4133   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.1359   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -1.0102   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.5420    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -2.9165    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -4.1738    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  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 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  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 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61415

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
12 0.66
2 -0.57
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000EFE700000077

>  <PUBCHEM_MMFF94_ENERGY>
7.7491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12054548 360 17833001807630267550
14251711 518 16684840698217910935
14817 1 11836075796565638055
15207287 21 16898708285663595873
15415430 2 18342732979773027526
19766037 51 18265904742231832094
20645476 183 18191605059401436988
20711983 138 18269557294015549575
20871999 31 18412542076822171276
22713034 7 17337011055160997399
23526113 38 17909228655139183109
568465 68 16972778093391713505
57483677 78 18339351951547855758
576247 118 18055939790015380046
598444 67 18335410297036286263
81228 2 18129653106799468448
8809292 202 18200876158900883390

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.87
3.25
1.68
5.5
1.19
0.32
2.04
1.7
-2.04
-1.59
-0.3
0.16
0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.449

>  <PUBCHEM_SHAPE_VOLUME>
174.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
