7775
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.2319    1.2593   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.6597   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    1.3324    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.0707    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -0.2526    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    1.5256   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.3678   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.6600   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.3834    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -0.8246   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    0.5569   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.7755   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    2.0844    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    1.4993    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.1209    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -0.8361    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    0.3396    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    1.4602   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    2.5498   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    0.3569   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.2914   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    1.4766   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    0.1197   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -2.0763    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -1.9873   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -1.0298    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739   -1.4448    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -0.0208   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.4432   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -2.5234   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062   -1.9134    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -1.9652   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 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>
7775

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
6 0.06
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
3 5 9 10 hydrophobe
4 3 4 6 7 hydrophobe

>  <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>
00001E5F00000042

>  <PUBCHEM_MMFF94_ENERGY>
19.2075

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9511462238391015067
10857977 72 16917353645097337241
11046707 91 18342175570348458647
11769659 78 18408881832519456321
11806522 49 18336263526506664188
12032990 46 18342461404970117478
12932764 1 18335148548359218632
14123260 362 7853574642787513591
14251717 144 18259982695284702106
15757776 16 17895187792699579970
177051 138 18342175583017095663
17834072 33 18411985793111336100
17844478 74 14764353729869614227
18186145 218 15068621617121221357
18342897 69 18343302556929571345
19422 9 18412833460514890484
200 152 18333726922905630351
20112054 13 11095893674341389363
20201158 50 17676491622678156122
20211469 26 18411698790195119677
20645477 70 18259983798922433735
20653085 51 8935004801923890813
20671657 53 18336828692790148821
20828058 19 18409728495591766681
21501925 9 18412821417041620056
22485316 2 18408318865391525024
22926399 65 11314307252188158399
22959321 4 18270399515791008437
3248919 1 16877952615608613412
42627469 27 10447926174318718907
581208 293 18187363259605723408

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.63
1.67
0.9
1.03
0.09
-0.1
3.81
0.4
-0.86
0.02
-0.18
0.01
-0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.958

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
