43579
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.5117   -0.1513   -0.6387 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.8585    0.7412 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.4132   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    0.2349   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -0.2528    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.0056    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    0.1518    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.5654   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.3828    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -1.9447   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    1.5956   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    1.2747   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -0.3696   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.3629    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.2924    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    0.7709    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    0.5050   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -0.8793    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    2.1500    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.5067    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.4592   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.9682   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.4812   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  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
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43579

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.18
11 -0.01
19 0.15
2 -0.05
23 0.15
3 -0.28
5 0.23
6 0.05
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 7 hydrophobe
4 1 2 4 5 hydrophobe
5 3 6 8 9 11 rings

>  <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>
0000AA3B00000035

>  <PUBCHEM_MMFF94_ENERGY>
4.0936

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410573985378297966
13081056 2 18260265235882612237
14123238 8 9511455628942664307
14251717 144 18342175531546501711
15477762 27 18341895152102761206
17834072 33 18343015632251356967
18186145 218 18114175333275854267
20606313 2 18411699885068849772
20645477 70 18412827954087729511
21119208 17 17847063298322792461
23402655 69 18342176691218936853
449060 50 18187646950864712645
522135 26 18413388726523873447
77779 3 18411419523169248199

>  <PUBCHEM_SHAPE_MULTIPOLES>
228.2
9.28
1.5
0.8
13.44
0.07
0.01
-0.52
-0.64
-2.02
-0.01
0.19
0.06
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.462

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
