11639302
  -OEChem-04262418363D

 14 14  0     0  0  0  0  0  0999 V2000
    1.4358    3.2545    0.0006 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.5573   -0.0005 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.8557   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -1.1552    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    0.8966   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.4497    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295    1.2532   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.4394    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    0.2636    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.0826    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.8395    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -2.4886    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    0.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    1.4614   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11639302

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.08
11 0.48
12 0.15
13 0.15
14 0.45
2 -0.08
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B19A0600000001

> <PUBCHEM_MMFF94_ENERGY>
23.2147

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122062271651873556
12138202 78 18409725196703384117
12423570 1 18196911456877320450
13380535 76 17761207022065752928
14817 1 11591350978169469630
16945 1 18338516455675267142
19021347 4 17402049397285162330
193761 8 18410575058983426628
20510252 161 17262148130752051600
20645477 70 18264760138233467527
20871998 184 17913481346798249670
20871998 22 18340770347212352810
21040471 1 17474106978259035076
2334 1 18410855421795300454
23402539 116 17693641633223296389
23526114 1 18410857616644843198
23552423 10 18338240461029269069
23559900 14 17693370046095484678
241688 4 18266177219251778472
2748010 2 18268136583406072894
3071541 250 18338529572679612062
54173680 148 18050005485010125562
7364860 26 18339924930307792552
81228 2 17907576922169941698

> <PUBCHEM_SHAPE_MULTIPOLES>
239.4
4.05
3.73
0.66
4.9
1.63
0
-1.25
0
-3.52
0
0.11
0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.013

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$