2723888
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -2.7489    0.3533    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    1.5039   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    1.1065    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.2739   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    0.1755   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.4993    0.2251 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8734   -0.1622    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.7232   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -1.0284   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    2.0138   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    2.2244   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.6731    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    2.0292    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    0.6341   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -0.3830   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.7662   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    0.6431   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.8544    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.7613    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.6859    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -2.4176   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -1.4339   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -2.2503    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.5150   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -1.2598    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -1.9734   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    0.9737    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 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
M  END
>  <PUBCHEM_COMPOUND_CID>
2723888

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0029903000000014

>  <PUBCHEM_MMFF94_ENERGY>
3.4762

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10447936095730459722
10149128 76 9367356941608946196
12897270 3 14562804477921879476
12932764 1 17749664104569534848
14128692 85 18186804703324770236
14390081 3 9439407938513855918
18342897 69 18335696088423247018
20201158 50 18408881819782565798
20211469 26 18131343133396063471
20281407 28 18409164407245080632
20653085 51 7997425952182923997
20711985 344 17313924352041718773
21028194 46 9007061292054795432
21061003 4 17988918951502012808
21293036 1 13045953408024708892
22485316 2 18409162216796000394
449060 23 18334577923684094974
528716 315 16081091458940143046

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.71
1.52
0.9
3.79
0.13
0
3.1
-0.52
-0.56
0.15
-0.25
-0.1
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.278

>  <PUBCHEM_SHAPE_VOLUME>
118.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
