3037032
  -OEChem-04192412403D

 14 13  0     0  0  0  0  0  0999 V2000
    3.2901   -0.3443    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    0.7249   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6638   -1.3151   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -0.2325    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    0.6592    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.5620   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -0.0541    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.8486    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.9446   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    1.2974   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.3243    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.2461    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.1444   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.9275   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3037032

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
6
5
13
8
3
11
7
4
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
14 0.4
2 -0.9
3 -0.9
5 -0.11
6 0.28
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
002E576800000001

> <PUBCHEM_MMFF94_ENERGY>
5.0112

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17385433332784788924
14325111 11 18410575110833802816
14390081 3 18272365386462158072
16714656 1 18335420153674844653
23552423 10 18187928434146397694
29004967 10 16917075472823564682
5460574 1 9295290538556274784

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
4.4
0.98
0.57
1.87
0.15
0
0.03
0.02
-0.37
0
0.02
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
228.192

> <PUBCHEM_SHAPE_VOLUME>
81.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$