11084346
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.9806   -0.5537   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.7569    1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.1331    0.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3704   -0.3779   -0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4138    0.8430    0.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6221   -0.8330    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -1.5128   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -0.4932   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -1.6367    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    2.1556   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    0.2639    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    1.2547   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.9375   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -0.2308   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.8208    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -0.3375    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.6197    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -2.0850   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.2345    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.1995   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -1.0394   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -2.5115   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -1.5533    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.8321    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    2.2366   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    3.0034    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    2.2541   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -0.4415    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.8321    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    1.9976   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.7850    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    0.7435   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  6  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11084346

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
47
80
59
32
45
65
36
2
79
77
43
9
68
23
3
71
55
75
13
76
78
22
44
50
12
58
14
19
54
66
34
73
30
57
40
27
46
67
17
4
69
48
28
72
8
64
25
63
35
51
20
33
15
18
37
61
31
41
16
56
60
5
62
11
38
42
70
6
39
49
52
26
53
24
10
29
21
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
4 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
4 6 7 8 11 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00A9223A0000002F

>  <PUBCHEM_MMFF94_ENERGY>
17.6412

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18272368633499528026
10608611 8 18338234972266987913
12162725 195 18338793528394856573
12932764 1 17559958899287302747
13922767 16 18342171124819962955
14252887 29 11023815206836054911
14325111 11 18410574011364477035
14648413 74 18261961863411638992
15775835 57 18260828185656600913
177051 138 9583523113916014321
18186145 218 18341902865837358679
18511873 20 18340484469809540387
18619055 16 18202004343208094635
20201158 50 17988928829589229015
20645477 70 18201441354642581759
20653085 51 18408046221278895403
20828058 19 9943535102602994577
212847 35 18188776046037410405
21501502 16 18340200903104576951
22169311 21 10879999021414152337
23380061 81 18334298660399205425
23402539 116 18059562539216228989
23402655 69 18060136518693353485
276578 36 16877942711408436243
3248919 1 18263913500777440795
6430166 295 18337104545622753945
74978 22 18409450301579946483
8030462 33 15841287994275851027
93112 12 18413109480629953735
9882013 296 10737297835303561839
9939556 21 18342735234646883727

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.5
1.8
0.91
5.59
0.4
-0.05
1.92
0.6
-0.93
0.11
-0.05
-0.02
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.13

>  <PUBCHEM_SHAPE_VOLUME>
146.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
