12944725
  -OEChem-05132404563D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.2881    2.1774   -0.4062 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.9001   -1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.2724    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -1.3698   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.9937    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.3465    0.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.8999    0.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.3490   -0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3611   -0.2839   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8437    1.1736   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -0.8948   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.0541    0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4372    1.4982    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    1.5594   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.3055    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -0.8897   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.0360    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.8795   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.5908   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.3918    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    1.2004    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    2.5708    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.9828    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    2.6202   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    1.3734   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    0.9852   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -0.9933    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.8851   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.4961   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    1.6538   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -2.0346    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12944725

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
15 0.66
2 -0.57
3 -0.68
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 13 14 hydrophobe
3 4 5 15 anion
4 6 7 8 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00C5855500000003

> <PUBCHEM_MMFF94_ENERGY>
42.3317

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341327808355597984
11132069 177 18409443674640671968
12138202 97 18261385599064836103
12382932 28 18340492174875290096
12491281 212 17345755149220147441
12500047 106 18042117674750041974
12524768 44 18197221347378695421
12932764 1 17894631409867179208
13024252 1 15647058149001953881
13140716 1 18412266133926855120
13296908 3 18343303669568583674
13380535 21 18198921222446375350
13380535 76 18268423547108401318
13544592 271 18342443846664179084
14614273 12 18260263023736974183
15219456 202 18343302539733832486
15375462 6 18337110163624554516
15490181 7 17830175710379781353
15852999 172 18265037059932226215
16945 1 18267028254015577780
18175812 5 18341611495340517748
18186145 218 18343586205476361820
18534176 82 18334854987381129237
200 152 17774711039727267309
20201158 50 18271521979518117260
20510252 161 18412260661805905400
20525323 117 18341897398169898075
20588541 1 18340769221740822388
20715346 28 18342735247874365000
20871998 184 18342175591654425293
21061003 4 18060146478237034624
21501502 16 18336277841406198229
22802520 49 18127702534226547894
23402539 116 18337098060259372263
23419403 2 15190458650760881039
23493267 7 18261954055414179200
23557571 272 18408892832220969004
23559900 14 18337382739671737970
2748010 2 18341344296413248871
5104073 3 18412540999444250338
6333449 129 18412263900263870325
81228 2 18261973889641814843
8809292 202 18337113363058711386
90316 7 18040990709596949092
9709674 26 18127973014308702398

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
5.91
2.19
1.08
4.53
0.13
0
0.04
-0.32
-1.18
-0.03
-0.4
-0.02
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.664

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$