115224
  -OEChem-04252407473D

 25 26  0     0  0  0  0  0  0999 V2000
    4.8587    1.1967   -1.1226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -0.5791   -0.9302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -1.0577    0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    1.2101    0.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    1.3988    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    2.6612   -0.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -2.3796    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.9571    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -2.1659   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -0.0228    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -0.4615    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.3542    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.8878    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -0.8667   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.5058   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.9842    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -2.8695    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -3.0198   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -1.9294    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.2896    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.0637   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -2.9816   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -2.4253    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.6294    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -1.5510   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  3  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115224

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.64
11 -0.14
12 -0.15
13 0.16
14 -0.15
15 0.49
16 0.66
2 -0.37
23 0.15
24 0.15
25 0.15
3 -0.79
4 -0.56
5 -0.62
6 -0.56
7 0.37
8 0.51
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
3 3 4 10 cation
3 4 6 16 cation
5 2 3 7 9 10 rings
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001C21800000002

> <PUBCHEM_MMFF94_ENERGY>
37.337

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18342178843240320718
11127187 94 17275103933670049247
12173636 292 18411691093629744695
12186901 62 18273215292260851935
12491281 212 18333171678165859538
14123255 52 18189617150878882997
14123260 362 17895483612824666524
14250199 8 18263645241388817300
14251764 38 18120933060853825008
14251764 75 18193286195469841061
15534591 1 18334014965103666571
15775835 57 18261394377983458441
16752209 62 18199727216600129311
16945 1 18339633568010678139
17134986 127 18122056503764086965
18186145 218 17240769462964092210
18522851 268 17775007933204118910
19868273 293 18270957951633477499
20300324 65 18338800147008012070
20361792 2 14476964518572911850
20645476 183 18266733593858565931
20645477 56 18342461460324787544
20871999 31 18272930535786773677
21501502 16 18408316679617226754
21524375 3 18192145993531671753
21713013 43 17345755316549610414
22620623 9 17417230131518983591
22802520 49 18200871902166521091
22926399 65 18409736149170929032
23402539 116 18260547836351965500
23402655 69 18411139108654022244
23557571 272 18202009866726058364
23598291 2 18262223448485005394
25 1 18113904806118072890
298252 57 18267302024052906035
3060560 45 17979908311909694581
3082319 5 18413387661451241702
4028521 119 18260541251370268973
474 4 17603871143237988196
633830 44 17676496038447809482
7615 1 18115847685892590506
7832392 63 18409165480850001416
81228 2 18196356221281157995
93112 12 18342737433632988534

> <PUBCHEM_SHAPE_MULTIPOLES>
315.07
7.77
2.54
1.12
5.11
0.54
-0.03
3.52
-3.35
-2.69
-0.32
0.07
-0.23
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.76

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$