61451
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.7259   -0.2187    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    1.8711   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.8124    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.3634   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    1.1126   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.6462   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.0621    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -1.0243    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    0.2446    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    0.4948    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.7799   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    0.8008    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -2.2416   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    0.6043    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    1.7064   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -1.2767   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -0.1429   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.3904   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.9911    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -1.4723   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250    0.2251   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.9427   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.3386    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -1.8210    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -0.1681    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728   -1.3873    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.2360   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -0.6784   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339   -2.6988   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -2.7903   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -2.3552    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 14  1  0  0  0  0
  3 15  1  0  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  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  3  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61451

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 -0.1
11 0.28
12 0.83
2 -0.57
7 0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F00B0000004C

>  <PUBCHEM_MMFF94_ENERGY>
11.8769

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.391

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 12396567508987450234
10680689 15 18334019380456868217
10912923 1 18333738996507332720
11287383 113 18273494594047479256
117890 112 8790891769779179750
12916754 54 18341053016479979337
13167823 11 18411417319402801422
13690532 89 18412547613219242000
14123238 8 18131071532854971748
14123255 352 8141819269946804691
14251718 22 18410859884598682460
14251732 16 18270397308620943168
14251764 75 12688415231013834007
14252887 29 16200442338550559092
14455015 7 17632867420819920830
15048467 5 9367349232148275362
17834072 33 18335142007661739908
17834076 25 8718827587271702840
1986462 14 18410577271044428613
20621476 30 18409452513367473106
20645477 70 18343308059352305494
20767249 213 8718833081020365967
21426921 1 18409448060229633549
22289505 5 12540689324076732038
23402539 116 18335136466668767908
23557571 272 18342742880015978189
23559900 14 18337381764313540585
23590187 135 18131913779772629999
49783359 22 18060136552631001303
4990 188 18410859832921846830
5104073 3 18202847668595107080
542803 24 10519982664987862650
57483677 66 18409728461047522466
59755656 520 16732990791311653865
7495541 125 17774720969364731480

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
14
1.61
0.8
4.98
0.34
0.01
7.09
0.79
-1.93
0.08
0.51
0.09
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.868

>  <PUBCHEM_SHAPE_VOLUME>
160.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
