51330
 OpenBabel05082101303D

 36 35  0  0  1  0  0  0  0  0999 V2000
   -1.3768   -0.0592    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -1.4817   -0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.5753    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -0.1469    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.4780   -0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831    1.8093    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -0.3433    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.0530   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -2.1166    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -1.2499   -1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.2179    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.9111    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    1.8021   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    1.9426   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    0.6122    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.3229    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -2.1966   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.3468    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    2.5129    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.5207    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.7266    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    0.1962    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -1.2014   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.2758   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    1.4845   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.8450   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -2.3682    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -3.0580   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.2804   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -2.0646   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -0.3192   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.4369    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.5055    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.3711   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.6086   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    1.3993   -1.1190 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 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  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 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
51330

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.66
12 0.42
13 -0.29
14 -0.3
2 -0.57
34 0.15
35 0.15
36 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
4 3 4 5 9 hydrophobe
4 3 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000C88200000053

>  <PUBCHEM_MMFF94_ENERGY>
37.0122

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.588

>  <PUBCHEM_SHAPE_FINGERPRINT>
12077114 3 18041841709836648417
13618510 140 18263084314375697709
13839132 238 18337118886117823775
14614273 12 18342742948524120355
14957384 54 17240479174139731100
15276787 5 16153984625827833176
15775835 57 18411147947591125096
16945 1 18193283120193103010
17802600 8 18341328984991696210
17834069 15 18334294228261974826
17834072 32 18334020479673551796
18186145 218 17988651804472865712
20711983 171 18259992582473270140
21028194 46 18342179994133164002
21296965 12 18413672417703793343
21524375 3 18410860940712549795
21947302 44 18197497320613102013
220403 375 18410284800803597699
22959321 8 18271238314103220001
232386 152 10447105861709819140
23402539 116 18269549614894106007
23419403 2 11944921048182523698
23559900 14 18202293481587986412
2748010 2 18339939120632065551
305870 269 18114462240969768634
8050 44 18343861142916853152
81228 2 18051420865686488139

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.5
2.39
1.32
0.53
0.06
0.39
-2.85
0.04
-1.03
0.16
0.07
-0.21
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.321

>  <PUBCHEM_SHAPE_VOLUME>
172.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
