12879828
  -OEChem-12272215203D

 34 33  0     1  0  0  0  0  0999 V2000
    0.8426   -0.6525   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    3.6425   -0.8888 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6014    2.5421    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.2078    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -1.7452   -0.0402 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5160   -0.3468   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    0.2152    0.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0758   -2.2776   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -2.6650   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -1.6918    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    1.6436   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    2.7086   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.3410    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.7851   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -0.4549   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.2756   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.4305   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.2351    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -2.3243   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -3.2750   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.5955   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.6075    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.6935   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -2.4700   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.5096    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.9085    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -2.6646    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    1.9991    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    1.6463   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -1.8673   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -0.2822   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -0.9489    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -0.7864   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    0.6234   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
12879828

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.66
14 0.06
2 -0.9
3 -0.9
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00C487D400000001

> <PUBCHEM_MMFF94_ENERGY>
43.7341

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17256527413945995148
11357001 24 18261682484400042050
12532896 13 18050851009451690644
13681431 1 17976816806997494313
14648413 74 17687457284197047107
15490181 7 17833276315657983207
15906896 17 18116440236670626619
16945 1 18267287768745070765
20645476 183 17974571295443165876
20645477 70 17544742891337088551
20671657 53 18196653119016443119
20711985 344 18336537244556310042
20871998 184 18265350416461899849
21041028 32 18191327054726484219
21524375 3 17832140524309641016
22112679 90 18194148366924310333
23402539 116 18343012298734444599
23526113 38 17826782935113425027
23557571 272 18341335586936769956
23598294 1 18336543811851345858
2748010 2 18267850860485277405
4175511 71 18193851550556377443
6049 1 17988637498305944536
6992083 37 18057620943125840611
7364860 26 17619909903803783183
81228 2 18409445873357725721
81539 233 17469321431356627933

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
5.08
3.73
1.06
5.59
3.84
0.31
-3.85
-0.22
-2.96
-0.54
-0.28
-0.05
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.122

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$