35014
  -OEChem-04252400033D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.6302    2.6899   -0.1606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.4870    0.3242 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    0.8227   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.6846    0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    1.6719   -0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.1543    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -0.2240    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    0.5964    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.3652   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -0.8272    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    1.3767   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -3.4544   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.7598    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -0.9458   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.7868   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.8938   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    1.0791    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.4251    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -4.5023   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -3.3933    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -3.0960   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35014

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.72
11 0.8
12 0.23
15 0.4
2 -0.33
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37
8 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 3 donor
4 3 4 5 8 cation
6 4 5 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000088C600000001

> <PUBCHEM_MMFF94_ENERGY>
21.4494

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17905325130793288237
11357001 24 18334859471300807547
12500047 106 18411693258562235008
13380535 76 18264767649692723081
15669948 3 18335416898469396994
16945 1 18409728495117058497
19021347 4 18337955571727683403
193761 8 18049724315129249065
20510252 161 18271810094435568761
20524608 308 18411419514136208498
20645476 183 18115327587043944894
20645477 70 17687736144150903357
20711985 344 18265034994021522731
20711985 365 18337110193066839884
20871998 184 18341619264604209110
20871998 22 17762338419478253411
23402539 116 18342448275302579599
23552423 10 17970628717117891132
23559900 14 18270961246843915368
23598291 2 17749683964677393822
23598294 1 18408316696622847746
257057 1 17835795678980904423
2748010 2 18120668941443292279
3071541 12 17402614043645521193
6338986 31 17765142161376354366
7364860 26 17547568180610008413
81228 2 18263915712806865857

> <PUBCHEM_SHAPE_MULTIPOLES>
232.75
4.96
3.54
0.64
7.02
2.39
0
-2.04
-0.07
-3.6
0.44
-0.06
0.12
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.283

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$