719751
  -OEChem-04242404053D

 31 33  0     1  0  0  0  0  0999 V2000
   -2.3233   -0.0500   -0.1242 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    0.9105   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -1.3824    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    0.6921    1.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    0.2247   -0.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1344   -0.9038    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.1453    0.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0925    1.1828    0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3364    0.9961   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    1.0432    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    0.9766   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.1448   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -1.8395    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.8510   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.2555    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    2.2194    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    2.0224   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.5092   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    0.5928    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    2.0188    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    0.5015   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.9880   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    0.5793   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.1509   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    0.1503    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -2.5219    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.3458    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.4589    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -1.3531   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -2.4904   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.5045   -1.4067 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  4  1  0  0  0  0
  1 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
719751

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.33
12 0.11
2 -0.65
25 0.42
3 -0.65
4 -0.91
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
3 6 13 14 hydrophobe
5 1 4 5 8 12 rings
7 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
000AFB8700000001

> <PUBCHEM_MMFF94_ENERGY>
64.3033

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17631190725574809537
12326174 3 18262510386707251394
12423570 1 16978470879263504504
12491281 212 17096376196713549212
13024252 1 14497515752912491492
137420 1 10874941031666264582
14128692 85 18126582123620329254
14817 1 13031228855690427202
15001771 113 18126579920017282614
15775835 57 18343863337929782981
16945 1 17417809582125001144
23419403 2 16826647062188522608
2748010 2 18335145292916342159
5084963 1 18334855064769609670
528886 8 18113334215090706260
68250623 7 17700718189065183410
8030462 33 17988927747394548845

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
3.63
1.69
1.42
2.52
0.71
0.03
-0.2
-0.49
-0.47
0.16
-0.31
-0.14
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.858

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$