529345
  -OEChem-10241502263D

 25 25  0     0  0  0  0  0  0999 V2000
    2.2456   -2.0322    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.3892    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -0.1964    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    0.3548   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -1.0299    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.0277   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.5041   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.7304    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.0584   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    2.1928    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.7906   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.1446   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    0.6391    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -1.9357    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -1.3385    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.4461    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.4422   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -1.3366   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.9332   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.5808   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    2.4324    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    3.2567    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.4662   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -0.9225   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.4619    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  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  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529345

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
6
5
3
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
11 0.42
12 0.06
2 -0.62
20 0.15
21 0.15
22 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000813C100000001

> <PUBCHEM_MMFF94_ENERGY>
28.4118

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410019827413037034
12932764 1 17917425398175577994
14128692 85 18272649081931491077
16945 1 18338799038642900292
20201158 50 18333448754953796739
20281407 28 18272084976700438842
20645477 70 18265042721263975535
20711985 344 18042388150231527285
20871998 184 18128257791930439269
20871998 22 18341909453953421334
21061003 4 18411987978669408513
23388829 49 18342735243099544788
23552423 10 18116439128890927766
25610 137 18334586758405371092
2748010 2 18268425737768575612
3312278 4 18261678081937205210
449060 23 18060429005702188062
81228 2 18191864518049110968

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.11
1.94
0.88
0.97
0.7
0
-2.52
0
0.37
0
-0.82
-0.26
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.629

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
