59949683
  -OEChem-04252400073D

 20 20  0     1  0  0  0  0  0999 V2000
   -1.7974   -0.0682    1.4656 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.6864   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.1926    1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    0.2317   -0.8991 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -0.6292   -0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4477   -1.3127    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.3276   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -0.6491    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.8219    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -0.4015   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.4558    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -0.6478   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.3552    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -2.3544    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -1.3377    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.8095   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -2.3629   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.6649   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    0.9442    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    2.6211   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  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
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59949683

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
8
9
4
16
7
11
5
15
2
3
18
12
13
6
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.08
11 0.23
18 0.15
19 0.15
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 0.06
6 0.18
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 hydrophobe
3 2 3 9 anion
5 1 4 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0392C27300000001

> <PUBCHEM_MMFF94_ENERGY>
10.7224

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16443358589099568075
12423570 1 14172778893236392234
124424 183 17677044642714856394
12716758 59 14116977720359485843
12897270 3 15338558370006686057
12932741 1 17603872216847904107
12932764 1 17845942925943855737
14648413 74 17822584896591583004
15076042 46 13768191754140067815
15775835 57 18060144253576006297
16945 1 18339089180932251018
17357990 137 17130175068192450697
17834069 17 18192175851901739795
19973954 147 18187652430968675669
20645464 45 17386001818692546553
20653085 51 18408885114312294381
207724 885 18200319796915974534
21028194 46 18343304777459357323
21130352 189 18260547792763755108
230 275 18261382364775185377
23402539 116 15050875383458263441
23552423 10 17131837512863096375
23557571 272 14764341626704703363
369184 2 18272370897305878515
5084963 1 18410013260123191823
63268167 104 18343585131259582912
8030462 33 17917436466037170473
9939556 21 17846774109421424487

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
4.52
1.4
1.21
0.69
0.26
-0.14
0.03
0.14
-1.1
0.04
0.49
0.18
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.096

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$