61990
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
    1.1584   -1.4210    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.2507    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.7035    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3373   -0.1253   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.1031    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.5341   -0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3814    2.0740   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    1.2798   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -0.1334    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.2848   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.5253   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974    0.5637   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.9270   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   -1.5934    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.7391    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    0.0417   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    0.0358   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    2.6280    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    2.6783   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -1.8873    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    3.1121   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    1.7288   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.2229   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    1.6759    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.8315   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    2.3229   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -2.5995   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -3.5176   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -2.2409   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    0.6858   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    1.0506    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.0801    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.4227   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787   -1.1408    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -1.5023   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -2.6585    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  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
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61990

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
3 10 12 13 hydrophobe
3 5 7 8 hydrophobe
5 1 3 4 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F2260000008E

>  <PUBCHEM_MMFF94_ENERGY>
24.7882

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17630612438456951447
11067466 332 17969223498112670493
12423570 1 13650270906241456792
12841375 5 18130241405459583486
13464513 79 18264774448657873975
14251705 54 18337957891268758975
14252887 29 18189906486125397259
15635459 17 18115310106796406515
16945 1 18059845152296086396
17990270 104 18408598163030793829
18522851 268 18411132563313624383
19766037 51 17985842435893729447
20442098 301 18341889744944391255
20645477 70 18118395375278761207
22721475 48 18199463260314880287
22802520 49 18268429036187537647
232386 152 17606376788181807793
449060 23 18260269646603028573
568465 68 17558241281762568018

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.34
2.57
1.32
6.63
0.44
0.34
2.41
-0.19
-0.82
-0.81
-0.38
0.17
0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.398

>  <PUBCHEM_SHAPE_VOLUME>
168.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
