15919788
  -OEChem-05072417463D

 23 24  0     0  0  0  0  0  0999 V2000
    4.4689   -0.8887   -0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -0.1315   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -0.0979   -1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    1.0863    0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.5996    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    0.7898    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.0642    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.1250    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.0298    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -1.1744    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    1.6365   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.3398   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    1.0437   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -0.1054   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -2.1681    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    2.0203    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    0.8932    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -0.8840    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -2.2531    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.7136   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.6789   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.8560   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.1573   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15919788

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.66
15 0.15
16 0.27
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.45
23 0.5
3 -0.57
4 0.03
6 -0.15
7 -0.33
8 -0.15
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 14 anion
5 4 5 6 7 8 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
21

> <PUBCHEM_CONFORMER_ID>
00F2EAAC00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5947

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.744

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18413665816402200544
11471102 20 18408606976340556384
12236239 1 17846782905957324443
124424 183 17894352168252266202
12500047 106 16588026835344565458
12932764 1 17313381257653158259
13571099 22 18409453608857491768
13690532 89 18412265008618861130
14251717 144 18341896285805250846
14350558 41 16415488129339986942
14576447 43 18201429315901966071
14911166 2 18334862710043622062
14943859 89 15285360617373429065
14993402 34 18273217499536581246
15219456 202 18114750446228349073
16945 1 18409175406772370482
18186145 218 18187359939405976041
19026448 4 16588316015708687680
19026448 5 16917076559355416800
200 152 18202562860676080208
20201158 50 18335989700830011970
20645477 70 18410015429303410822
21119208 17 18131349704854073863
21639500 275 18267861855570244348
22485316 2 12391516373564287437
23402539 116 18201156551334812884
23402655 69 18411979148491110389
23557571 272 17095249111997126031
23559900 14 18334582361060402122
25 1 18040992908630228003
2748010 2 18120950657064824186
77492 1 17775291568580982281

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
7.46
1.29
0.88
3.47
0.19
0.12
-0.71
1.84
-1.05
-0.06
0.6
-0.02
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.524

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$