51401877
  -OEChem-04192408503D

 13 13  0     0  0  0  0  0  0999 V2000
    1.7038    3.1163   -0.0010 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -3.1161    0.0015 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.0004   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.0001    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.0003   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -1.2078   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    1.2082    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    1.2079    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -1.2081   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -2.1437   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    2.1442    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  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
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51401877

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.08
11 0.48
12 0.15
13 0.15
2 -0.08
3 -0.83
4 -0.56
5 0.07
6 -0.15
7 -0.15
8 -0.17
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
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>
1

> <PUBCHEM_CONFORMER_ID>
0310549500000001

> <PUBCHEM_MMFF94_ENERGY>
33.7119

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234971997780911
13380535 76 17980194511144968660
13380536 305 18338805623012407484
14817 1 11016847339209486452
161256 15 18196089945888096622
16945 1 18410855460191458821
19021347 4 17834111222893107960
193761 8 17762338020436463908
20511035 2 17825677913084383770
20588541 1 18334299759779042322
20645477 70 18336257973641932519
20871998 184 16470382686424215204
20871998 22 18053383193257622294
21040471 1 17978229692329460480
21524375 3 17901657494889501393
2334 1 17978511167216188544
23530152 11 18122628524277032758
23552423 10 18340766035138625023
241688 4 17906173953738192008
2748010 2 18047761678030039614
7364860 26 18411419513972574208
81228 2 17401481550831601344

> <PUBCHEM_SHAPE_MULTIPOLES>
239.4
4.03
3.8
0.66
4.46
0
0
0
0
-4.06
0
-0.1
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.465

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$