101536
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -1.1416    0.0146    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.3904    0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.2138   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -0.2584    0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5229    0.9300   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -1.5682   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -0.4367   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    1.1463   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    0.3164    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.6796   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    1.8494   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    0.7988   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -2.4085    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.7951   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.5425    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    2.0577   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    1.2575    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.3164   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.7715    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    1.0431    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -0.6785    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    0.9747   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.1556   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.5114   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  1  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101536

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
19 0.4
2 -0.43
3 -0.57
4 0.34
7 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00018CA00000002E

>  <PUBCHEM_MMFF94_ENERGY>
15.6597

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18202002088350348877
12138202 97 18409157810228269743
12897270 3 17489861635502175413
12932741 1 17846214505310667712
12932764 1 18337396036426184874
13839132 238 18188490147007014757
14390081 3 18411693279425271660
20653085 51 18334580096610440605
20711983 171 18113901580681919244
21040471 1 18337101264030278551
21293036 1 17203036465233360469
23235685 24 18340478989447107997
3248919 1 16950838210943162176
369184 2 16298098808860008681
5084963 1 18270405026244462362

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.37
1.32
1.07
1.45
0.14
-0.21
-1.72
0.46
-0.8
0.31
0.15
0.08
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.647

>  <PUBCHEM_SHAPE_VOLUME>
118.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
