88180
  -OEChem-03112023413D

 17 16  0     1  0  0  0  0  0999 V2000
    1.8832   -0.6889    0.4190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -1.3072    0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -0.7051   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.9013    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.7003    0.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138    0.7767   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.4983   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.1787   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.6429    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8497   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    1.6651    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    2.0090   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    2.7256    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -0.0305   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.9603   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.7447    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -2.0634    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
5
2
4
7
8
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
12 0.36
13 0.36
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
6 0.23
7 0.66
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 8 hydrophobe
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001587400000001

> <PUBCHEM_MMFF94_ENERGY>
9.8408

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18333448764012956750
12932764 1 17918273147795447490
21040471 1 17980475668230776544
23552423 10 18260831544125990440
24536 1 18260256452204889552
29004967 10 18120371218415455473
528716 315 18335432265930934518

> <PUBCHEM_SHAPE_MULTIPOLES>
151.77
3.8
1.44
0.9
3.79
0.4
-0.14
-0.69
-0.28
-0.85
0.14
-0.27
-0.22
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.089

> <PUBCHEM_SHAPE_VOLUME>
101.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$