90624
  -OEChem-03112020183D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.5630   -0.5493   -1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.4215    0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.3292   -1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -1.8321    0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.0202    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0257   -0.3773    0.7595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6197    1.4815    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.2050   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.0207    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -0.4656    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.9554    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    1.6767   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    1.9657   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -2.1955   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -2.2705    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -1.5180   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.7970   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90624

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
8
5
2
9
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.28
6 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001620000000001

> <PUBCHEM_MMFF94_ENERGY>
7.7557

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12380500022519810283
18185500 45 18049994494183280643
20096714 4 18338239245638154225
21040471 1 18186810179096719264
23552449 1 17616250720590450128
24536 1 18189345734615138524
29004967 10 11527944556124537181
5943 1 9222653566399459963

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.19
1.52
0.98
0.29
0.04
-0.17
-0.64
-0.4
-0.09
0.34
-0.04
0.2
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.731

> <PUBCHEM_SHAPE_VOLUME>
89.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$