61167
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.4819   -0.6214    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.9384    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   -1.6641   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -0.0704    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    1.3012    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.0817   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.8897    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    1.1812   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    0.1565   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.2777   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.8524    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -0.5033    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -0.6404    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.0343    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.8480    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    1.8867    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    0.8582   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -0.7922   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    2.1713   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    0.7672   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    0.5492   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.2802   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    1.4582    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -1.2620    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61167

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 -0.15
12 -0.01
2 -0.28
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.06
6 0.46
7 0.66
9 -0.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
5 2 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EEEF00000045

>  <PUBCHEM_MMFF94_ENERGY>
14.8913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18186802452556165792
12162725 195 18412546543376811373
124424 183 18408322163963344688
12500047 106 18342170081338173250
12932764 1 18341624762140924074
13705890 14 10303816467127632280
14144814 61 18409169934751991618
14325111 11 18411421738918711802
14897335 6 18341610387049070639
15775835 57 18410860957770846273
17834069 15 18260830379910271996
18186145 218 18272944812083985634
19422 9 8935008083188954840
20281407 28 11602827925411450153
20871999 31 12463286948176166841
23402539 116 18130497575106222861
3248919 1 17274832345533941670
528716 315 10663819680669088145
69090 78 18411413991071893159

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.4
1.43
0.91
0.82
0.03
0.04
1.99
0.48
-0.61
-0.14
-0.55
0.02
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.432

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
