4192
  -OEChem-04242410433D

 36 39  0     0  0  0  0  0  0999 V2000
   -0.5811   -4.5922    0.9239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.1092    1.3591 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.5305   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    1.7060    0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    1.9713   -0.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -0.6714    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.7289    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.6715    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.8921    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    0.5567    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.7317   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    2.5974    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.8924   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -1.8974    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.4720   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.2466   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -3.1001    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -3.1023    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.2654    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.4009   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.1844   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.4818   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    0.3109   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.2100    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    2.9047    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    3.6359    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -1.9754   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.9213    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011   -0.8850   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.8456   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    0.2936   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -4.0317    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.0020   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    1.8021    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -1.1547   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533    0.2496   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4192

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.28
11 0.01
12 0.08
13 -0.15
14 -0.15
15 0.09
16 0.18
17 -0.15
18 0.18
19 0.19
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
28 0.15
3 0.33
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.7
5 -0.57
6 -0.02
7 -0.33
8 0.09
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
3 3 5 11 cation
5 3 5 7 11 12 rings
6 15 19 20 21 22 23 rings
6 6 8 13 14 17 18 rings
7 3 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0000106000000001

> <PUBCHEM_MMFF94_ENERGY>
84.9562

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18187380812704513461
10693767 8 18057320591799708286
108634 29 18052249897532926382
1100329 8 18336261254733553570
11370993 70 18335134353666164684
11387372 6 11521825637100478268
12035759 4 18130793291498232393
121448 382 18268140032275393507
12553582 1 17689993436716083107
12716301 132 17906151203576052266
12730499 353 18334299764712001435
12788726 201 17489024843684029329
13004483 165 16749859227467938547
13009979 54 17557422076927903771
13140716 1 18411418367158459955
13583140 156 17023459884300401216
13681431 1 17683786727546402115
15420108 30 16689942467142531824
15475509 35 13398339248734294109
16752209 62 17202470123063020317
16945 1 18337110060012537568
17357779 13 17474944810362068703
1813 80 17692247439484176319
18186145 218 18409448098150967005
19591789 44 18338531844459102379
19862831 5 18131071528080268549
20600515 1 15911060652816824235
21285901 2 17547305848435139174
21452121 99 18119237604968953842
21634736 98 18200873976450803255
22112679 90 17700969947047167809
22182313 1 17553208005741993192
22393880 68 18343575227286869605
2255824 54 18265043644180862011
22907989 373 17758122883286073692
23419403 2 16546722508747778699
23559900 14 18118950405075332483
23598291 2 17984424040403428541
238 59 18408603634734836923
25 1 18409449184856554060
2748010 2 17262711587089653104
3060560 45 18334287682594854388
3323516 105 18271521022025350775
352729 6 18267305524445801810
4409770 3 17761766669590425626
474 4 18335977597501200497
484989 97 18335711592902621627
633830 44 18342458153511485293
6442390 28 18262242230672344531
7471813 234 17981306920364336366
81228 2 17539417930405091450
84936 182 18341324522352195432
9981440 41 16623459886093038504

> <PUBCHEM_SHAPE_MULTIPOLES>
452.98
7.09
4.07
1.42
3.65
5.15
-0.32
-4.65
-3.9
-1.42
1.78
0.23
-0.23
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.148

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$