110923
  -OEChem-09042102453D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.6605   -2.0577   -0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.4210    0.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4971    1.0030    0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3519   -0.6562    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    1.5285   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.2792    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.2713   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.1162    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    0.9987   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    2.0637   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -0.7682   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.8662   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -0.0487   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.4866    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.4805    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.2202    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    2.2002    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    2.1347   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.9989   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.8429    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    0.3259    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.8285    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    1.7022   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    1.7090   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.3568   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    2.9754   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674   -1.1156    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548    0.0103   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -1.6017   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.2646   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110923

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
12
10
15
9
18
16
6
13
3
17
2
5
19
14
7
1
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 0.45
23 0.15
30 0.06
5 0.14
6 0.14
7 -0.28
8 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001B14B00000008

> <PUBCHEM_MMFF94_ENERGY>
14.4684

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18042680607587079898
11206711 2 18186522089865208572
11769659 78 18272367598480922782
12897270 3 18334010627023082657
12932764 1 18410296878309649968
14128692 85 18341613745444340856
14325111 11 18334019358982025064
15775835 57 18115595824551751133
16945 1 18187088390056527648
20871998 184 18339932498187932633
21634736 98 18194966464010821262
23380061 330 18410291406774379362
23402539 116 18260829242593206198
23402655 69 18261393308404798196
23552423 10 18333732437612171769
23559900 14 18200027314924339514
2748010 2 15955250914327168402
3248919 1 17203331061514534384
449060 23 18343026579416119278
5084963 1 18412267250386087488
568465 68 15338845316777169183
8030462 33 17822289063333421512

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.53
1.91
0.88
2.25
0.18
0.06
-1.65
-1.06
-1.07
-0.36
-0.25
-0.14
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.431

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$