1272250
  -OEChem-10101916283D

 30 31  0     1  0  0  0  0  0999 V2000
    3.0504   -0.5763    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.7762    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.6723    0.3701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4557   -0.1060   -0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6829    0.8515   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.5392    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.6039   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -1.7483   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -1.4501    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    1.3975    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.3922   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.7996   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.7474    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -0.7334   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    1.8698   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    0.4930   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    1.2422    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    2.5901    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -1.3794   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -2.6763   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -2.0157    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.8562    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -1.7313    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -2.3708    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    1.9512    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    1.2946   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    0.2611   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -0.9268   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.7229   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.3564    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1272250

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
12 0.28
25 0.15
30 0.4
4 0.12
6 0.14
7 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
001369BA00000001

> <PUBCHEM_MMFF94_ENERGY>
34.3538

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18120099385693240593
10857977 72 17704078420853031774
11031198 65 12252441368027616423
12423570 1 14828163921642485729
12716758 59 18128819642335250844
12932764 1 17894925009605138492
13024252 1 15864367825674569493
14713566 1 18340760425863753123
15310529 11 16515984591772772140
16945 1 18200887179428437733
20653085 51 15430308165990590063
21501502 16 18269278035342287877
21524375 3 16623229645670373040
23552423 10 18191314985573178140
369184 2 15123506965251760788
5084963 1 18259982695157783373
528862 383 17413587599029004897
68250623 7 18057893639494885633

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.57
1.69
1.31
2.6
0.1
-0.06
1.29
0.26
-0.72
-0.4
-0.03
-0.07
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.756

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$