61447
 OpenBabel05082101303D

 33 33  0  0  1  0  0  0  0  0999 V2000
    0.4974    1.6521   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.6979    1.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    1.4095    0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8101    2.2820   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.0727    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    2.0916   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.7313   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -0.9038    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.5717   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    1.0062    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.5180   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -2.2720    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -1.9399   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -0.8025   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -2.7900   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    1.7240    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    3.3321   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    2.1481   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    0.5903   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.6124   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.1085   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    2.8366   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    2.2322    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258   -0.3947    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.3820   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -0.5249    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    0.0466   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -2.9317    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -2.3448   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988   -1.6991   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -0.9692   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    0.0326   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -3.8549   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  1  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  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61447

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
12 -0.15
13 -0.15
15 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.42
33 0.15
5 -0.14
7 0.06
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 6 hydrophobe
6 5 8 9 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000F00700000020

>  <PUBCHEM_MMFF94_ENERGY>
33.7698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16270224093637429775
107951 10 17824564992590523282
10922049 32 18337678490724322401
11127187 94 18261393394525787662
11322862 65 18410573950986891997
11578080 2 17130134532470595857
116883 192 18196362830945760415
12202030 40 17917710266318708552
12592029 89 17973732367696665769
12715332 25 18271808960706204685
14817 1 13202128391747471323
15422964 175 17835518601998165198
16752209 62 18335124398184958901
16945 1 18265877207359774225
20524608 308 18341892969847690941
20645476 183 17822584797791536720
20645477 70 16534811872999938335
20711985 344 18336536226648924467
20871999 31 18409451384143703500
21524375 3 18191305975000952677
21665056 4 18335140843298536014
22802520 49 18340764965475367112
23419403 2 16342271731740698635
23557571 272 18048018955356326648
23559900 14 18271802373212770914
23728640 28 18337953381384423130
2748010 2 17831565840721721499
298252 57 18043816385644572088
3250762 1 18127961108427716968
5262128 65 18043814410222924676
576247 118 17683258210393129147
81228 2 18192980728947388945
81539 233 17827355475976777077

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.44
2.97
1.22
7.37
0.79
-0.18
-0.26
1.92
-2.92
0.11
0.07
0.35
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
598.821

>  <PUBCHEM_SHAPE_VOLUME>
173.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
