5385520
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.8293    3.3821   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.8403   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -0.2269    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -2.1928    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.1336    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -3.2718    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    1.4894   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    0.5772   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.2309    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.0705    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.7687   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.2031    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -1.6361   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.1500   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -0.9609   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.1671   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.0530    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.9151    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -2.5246   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -2.0794    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -3.3662   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.0666    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -4.2389    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    2.5127   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.9471    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.1221    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -1.1817   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    0.5816    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -2.6838   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.8240    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5385520

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
27
33
4
38
3
17
29
19
26
42
35
37
20
22
36
28
39
15
8
40
34
13
14
12
43
41
10
30
21
7
24
9
16
11
31
18
25
23
2
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
24 0.15
25 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
5 -0.12
7 -0.18
8 0.03
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
4 2 3 4 5 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00522D300000001B

>  <PUBCHEM_MMFF94_ENERGY>
35.9162

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17472701321694878677
10608611 8 18341045208192635304
11322862 65 18193562168729309631
12500047 106 18193554463500243852
12553582 1 18194133021285742967
12730499 353 17399235253594871789
13380535 76 18054502513210776932
14178342 30 18336533920647080162
14251705 54 17905048406087934267
14965852 173 18339643343630283680
16945 1 18410298038024646684
19107657 46 18339924938550054846
20201158 50 18192710261776893259
20524608 308 18266179435397101489
20645477 70 17255386649849080375
20711985 365 18409167697295621933
20871998 184 18201721747376762815
21501502 16 18408608033066164908
21665056 4 18120653535400934743
23557571 272 18201165377587811780
23559900 14 18340476825210845848
257057 1 18266737076950091603
2748010 2 18268157448156723902
2871803 45 18410289241842226646
69090 78 18267583494824611945
7364860 26 17473825503730438089
81228 2 18334581248004717009
8809292 202 18268997488141823190
9709674 26 18271242716460360558

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.8
3.44
0.69
2.32
0.59
0.01
-2.72
0.24
-3.51
-0.09
-0.02
-0.04
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.649

>  <PUBCHEM_SHAPE_VOLUME>
164.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
