5351619
  -OEChem-06042102463D

 30 30  0     1  0  0  0  0  0999 V2000
    4.5859    1.0395   -0.4521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    1.9284   -0.8386 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.9630    1.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.4804   -0.0606 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9782    0.2064   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -1.0111    0.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -0.1155    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2515   -0.9257   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775   -1.9931   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.1583    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.0287   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.7859   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    1.4105    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -1.5137    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.0905   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.4582    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -2.0013   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.6394   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.3870    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -2.2147   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.4399   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.2470    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -0.1424    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.1999    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.1047   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.2619   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -0.4399   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.8959   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -2.3638    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.3836    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 14 29  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
5351619

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.38
10 0.5
11 0.5
12 -0.03
13 0.91
14 -0.04
15 0.5
2 -0.9
28 0.37
29 0.15
3 -0.9
30 0.37
4 -1.01
5 -0.54
6 -0.54
7 0.4
8 0.14
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
3 2 3 13 anion
5 5 6 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0051A8C300000005

> <PUBCHEM_MMFF94_ENERGY>
62.7968

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.717

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343019999415373898
12382932 28 18271534130329094987
12592029 89 9655310262358380645
12932764 1 17967254165376536102
13214271 11 18131638906440150207
13581323 91 11025798703963348486
13764800 53 17559680533740320833
14614273 12 18267584607036200661
14787075 74 18047475813871247410
14993402 34 17846207899788207847
15375462 189 18335708281703811075
15775835 57 18411143528264852216
16945 1 18408317766011694711
18186145 218 18334579044686429062
200 152 18336533963117016846
20279233 1 13839989902447209984
20449540 30 18408041809904760460
20525323 117 18272368612161665933
20871999 31 18262224625717339023
21524375 3 17051897330844890337
22802520 49 16628572280576213820
22959321 105 18113612417239150886
23402539 116 18131069359659497078
23557571 272 18129114475045686102
23559900 14 18265317444499368922
25610 137 18335423486411100338
2748010 2 17982157126304488018
3312278 4 18408604789996669331
353137 74 18334854995918218826
537710 114 18410859896929806805
57426455 19 18334867163766452714
57812782 119 16081088190343495199

> <PUBCHEM_SHAPE_MULTIPOLES>
285.86
7.02
1.84
1.1
4.77
0.23
-0.03
0.16
-0.4
-0.38
0.27
-0.53
0.25
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.258

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
