599078
  -OEChem-12282221453D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.8885   -1.4811    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -1.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.7234    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.2601    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -0.6729    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    0.4174   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    1.5446    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.3975    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    2.7348   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.9782    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -1.8947   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -1.0623   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    0.7996   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    2.6287    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    3.1994    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    3.1984   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    2.9662   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    1.6003    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -1.7494    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -1.7494   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -2.1524    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.7776   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -0.7769    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
599078

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 -0.15
12 0.14
13 0.14
14 0.15
15 0.15
19 0.15
2 -0.62
4 -0.14
5 0.62
6 -0.15
7 0.17
8 -0.15
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 7 rings
6 2 3 5 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009242600000001

> <PUBCHEM_MMFF94_ENERGY>
39.2018

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341607093025653328
10967382 1 18050568748422001088
11206711 2 18408886213349162420
11769659 78 18409726283319742258
12032990 46 18337113483312891171
13380535 76 18124872357211298493
14325111 11 18410574002553061284
161256 15 18268989958853137232
16945 1 18338516331021008261
193761 8 18050567344268628995
19973954 147 18410856559824659268
20510252 161 18343300366443555288
20871998 184 18202001014587419479
21501502 16 18410300219883967740
21501925 9 18338223968697886842
221490 88 17543629090442639775
2334 1 18266741462011538957
23402539 116 18272359880809931015
23463225 33 18338238274890980327
23552423 10 18260550060390390780
23559900 14 17983013354944674182
241688 4 18409729594839787097
2748010 2 18339072808643408893
5084963 1 18272933825504784714
528886 8 18122337974166541288
54173680 148 18338517417795407762
7364860 26 18197781209741630864
8809292 202 18333735723214888539

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5
2.37
0.6
2.07
0.95
0
-2.35
0
-1.37
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.486

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$