63112573
  -OEChem-05112410373D

 32 34  0     0  0  0  0  0  0999 V2000
    5.9325    1.0270    1.0697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.3216   -1.1772 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.5153    0.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    2.2092   -0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.1432    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.0400   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.0767   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -0.2134   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -1.2530    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -1.2896    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.0699    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    0.1890    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.8027   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    2.3287   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -2.4794    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.7600    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.2414   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    0.3281    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.6598   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -2.2163    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -0.0463    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    3.1272    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693    2.6536   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    2.1838   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -2.5341    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -2.4826    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -3.3831    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    1.5319    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -2.0122   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.1993   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    3.0698   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906   -0.9956   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63112573

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.15
11 -0.15
12 0.23
13 0.04
14 0.14
15 0.14
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.08
20 0.15
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.4
32 0.15
4 -0.9
5 0.05
6 0.1
7 -0.14
8 0.33
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 cation
1 4 donor
5 2 3 8 12 13 rings
6 12 13 16 17 18 19 rings
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03C3057D00000002

> <PUBCHEM_MMFF94_ENERGY>
59.737

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18270389620882632960
10319926 262 18337095788559179314
10646746 165 18408887300229050102
10912923 1 17167584907998583326
11132069 177 18334298639029974613
11315181 36 17603583066949128504
11370993 144 17916884412811593611
11405975 8 18339926991760433970
11471102 20 17632576029211928030
12107183 9 17537703413988877240
12236239 1 16588025718879739291
12403259 118 18336256938174999388
12403259 415 18272939314742053214
12507560 40 18342739615650506750
12596602 18 17821999944101252240
12616971 3 16008753493758408566
13214271 11 18412541016244440653
13583140 156 18342450443934295374
13675066 3 18272370888599951342
13760787 5 16343706517332121822
14386348 63 18343305850921489591
15081414 286 17560808762289759544
15099037 37 18408888468666077727
15196674 1 18342739598401994262
15219456 202 18272934903415118295
15375358 24 18271805687803962263
15961568 22 18041845137996829940
17349148 13 15791732992680318026
17844677 252 18408892857917016960
17980427 23 17967818279218401780
18785283 64 17984417709827973816
19026448 4 18342461426123343406
19141452 34 18129670815535354207
19489759 90 18113614599156279747
200 152 16917063331067108917
204376 136 17418092139639413454
20645477 56 18059565936646090848
20645477 70 17489307421760265046
21033648 29 17988629809734392200
21065198 57 18411420579172079366
21065199 12 18412546504933349114
21065201 7 18333452014955300186
21079973 296 18410296921164305691
21728266 224 17895184532582214107
22122407 14 16343438292477551443
22854114 59 18060140959446749466
2297311 6 18337123318497491558
23175994 123 17632302271927763665
23402539 116 18114175354312808494
23402655 69 17417807310150748020
23557571 272 18410023112962558117
23559900 14 18265340516958116670
3545911 37 18410578340332802365
4214541 1 18408887312897726041
474 4 15122352572991118506
5104073 3 18341054021180489386
542803 24 16950568761616475860
573450 72 17894623742917948474
602551 16 18187087290671955194
77492 1 16732708246370913255
77779 3 18409451379748333614
9709674 26 18270123409502540039

> <PUBCHEM_SHAPE_MULTIPOLES>
386.77
11.67
2.08
1.04
6.86
0.19
-0.05
1.37
2.44
-2.68
-0.12
0.54
-0.18
2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.513

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$