77703
  -OEChem-10091910203D

 20 20  0     0  0  0  0  0  0999 V2000
    1.4014    0.0066   -0.6058 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -1.2467   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    1.2720   -1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -0.0049    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -0.0064    0.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    0.0025   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -0.0046    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    1.2086   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.2072   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    1.2051    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -1.2108    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.0086    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -0.0057    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    2.1631   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -2.1584   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.1513    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.1597    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033   -0.8935    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    0.8673    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -0.0029   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77703

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.5
10 -0.15
11 -0.15
12 0.14
13 0.79
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.65
3 -0.65
4 -0.49
5 -0.49
6 -0.01
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00012F8700000001

> <PUBCHEM_MMFF94_ENERGY>
17.9015

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.422

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187368757132239737
11132069 177 18342182154960558767
11401426 45 18413383229677819637
12119455 92 17060331911989618981
12251169 10 18408318904230756128
13581323 91 18408881832556308232
15219456 202 17917149394760329710
15375462 189 17240471512297356832
15775835 57 16774074076804218543
16945 1 18334305236368519663
170605 34 15267344037220994742
17846911 113 18272932717698718865
1813 80 16661208015093526414
200 152 15285356219448230827
20201158 50 17918273155757595771
20279233 1 17917715707931652031
20510252 161 18201440212534611577
20559304 39 18114189622294340660
20645464 45 17703790331774417163
20671657 53 13984658106159330006
21501925 9 18333450945545113309
22445834 79 17749380438716288090
23402539 116 18341880901627769341
23559900 14 18270976660669424414
2748010 2 18049452443989004359
3248919 1 18411427219434040823
369184 2 17060059220600856175
42 15 17385723595201166953
69090 78 17846493729988538967

> <PUBCHEM_SHAPE_MULTIPOLES>
248.79
6.97
1.27
1.03
0.85
0
-0.11
-0.03
2.62
-0.42
-0.25
0.82
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.75

> <PUBCHEM_SHAPE_VOLUME>
143

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$