85521
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.4299    0.8647    0.6449 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.8023    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -0.3530   -0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.0466    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    1.4937   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.9299    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -2.1714    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.4232   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -2.9934    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    0.3252    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.2369   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.0349    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    2.1853   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    1.6185   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    2.9706    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.8642    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -2.5175   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.2975    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -0.0204   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.4555   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -4.0562    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.6712    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -2.8593   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    0.6759    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.9532    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.7042    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    0.8814   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.7214   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.3139   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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
M  END
>  <PUBCHEM_COMPOUND_CID>
85521

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
11 0.23
2 -0.56
3 -0.56
4 0.56
6 0.23
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00014E1100000051

>  <PUBCHEM_MMFF94_ENERGY>
30.4416

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18410015446361623166
13380535 76 18271242725445920854
161256 15 17548424055733216321
16945 1 18341059557377456936
193761 8 17907583875669649081
20871998 184 18058178391273290918
21040471 1 18339094683038369932
23211744 25 17987509321338753097
23402539 116 18271793597624271252
23419403 2 17200216342841955867
23526114 1 17545045905373464454
23552423 10 17691407408647790661
23598294 1 18337392763735309362
2748010 2 18193014637524163075
305870 269 18050288059635458288
3071541 236 18408598180041910002
3250762 1 17907846650395793153
6333449 129 18343303695006104104
7364860 26 17548699577943114739
81228 2 18266191705986921002

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
4.39
2.76
0.97
2.51
2.64
0.05
-1.56
0.22
-2.01
-0.29
-0.13
-0.3
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.166

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
