57917232
  -OEChem-04262422553D

 19 19  0     0  0  0  0  0  0999 V2000
    2.0966    1.5871    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.5608   -1.0973 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4971   -1.5616    1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.2243    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8296   -0.9351   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.7188    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    0.9597    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -0.4334   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    1.0848   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -0.3083   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.0672   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    3.2110    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -1.4706    0.0006 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -2.1535   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    3.5720    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    3.5721   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    3.6586    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.9410   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  4   2  -1   4   1   5   1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57917232

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.14
11 -0.15
12 0.14
13 -0.37
14 0.15
15 0.15
19 0.45
2 -0.52
3 -0.52
4 0.91
5 0.23
6 -0.14
7 0.08
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0373BF3000000001

> <PUBCHEM_MMFF94_ENERGY>
36.1804

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17905605862867426117
12423570 1 13152674648005684460
12716758 59 17621036456630096222
13140716 1 18339077086520623745
13380536 305 17833557073412546405
14817 1 14402628861017324565
161256 15 18412830204702956804
16945 1 18050567339715088417
193761 8 18410856516711845732
20588541 1 18118405283082555845
20645476 183 17252612087494136414
20645477 70 18267298919314322839
20871998 184 18129372700958118134
20871998 22 18341898471701056846
21040471 1 16969422400983538849
21501502 16 18410015407522554273
21501925 9 18338785793148453955
2334 1 18410574006927201825
23552423 10 18260555514888190908
23559900 14 17335340434166363614
241688 4 18338238167590878625
2748010 2 18411410700858211365
3071541 236 17758383081158485713
3071541 250 18338812185632518277
528862 383 18267017447956819807
7364860 26 18126287673357506609
81228 2 18123748656296082393

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
4.24
2.8
0.73
3.32
2.06
0
-3.16
0
-0.98
0
-0.32
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.568

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$