805087
  -OEChem-05042416243D

 31 33  0     0  0  0  0  0  0999 V2000
    7.0908   -1.9326    0.0550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.1918    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    2.3366   -0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    0.3196    0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.8659   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    1.9776   -0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -0.1147    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.3592   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.5872   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.1119   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.7526   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -1.5047    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    0.5967   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.9655    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -0.9393   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -2.1832    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.0818   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.2535    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553   -1.6514   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863   -1.4718    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.0550    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -2.0936    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.6803   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.6851    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.9820    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -1.4294   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -3.2655    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    0.4720   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    0.7306    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -2.6673   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2344   -2.0000    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
805087

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.54
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 0.18
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.49
5 -0.34
6 -0.34
7 0.05
8 0.09
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
5 2 5 6 9 11 rings
6 7 12 13 16 17 20 rings
6 8 14 15 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000C48DF00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9643

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11383827182063458167
11315181 36 18272373088024140329
11524674 6 16988842787255145343
11963148 33 18409442554135113166
12166972 35 17749112188487350380
12516196 113 18272651268122761273
12596602 18 17632580444095683978
12616971 3 16988551421232371868
12633257 1 15339108053096215272
12760667 363 18342737412606395543
13288520 33 18409167710465334413
13402501 40 18411983567696323463
13533116 47 18342176713026427200
13668630 136 17967250918671391275
13685833 64 18408606989489319491
13862211 1 18409167709816695786
13885169 127 18411980231440125253
14123256 34 18408329894809707426
1420 363 18341896290031509950
14251751 18 18410293626950724623
14251752 14 17313374596385696389
14341114 176 18413673521415455760
14420673 8 18408889546982684355
14528608 73 8214145140115193857
14556957 393 15647348372647966094
14848160 23 18410853269705403343
15048467 5 9655575210221619650
15183329 4 18114177523614392451
15352361 1 18410013242811239476
15716309 27 18131068242430137575
17492 89 18049162473863069579
17844677 252 18412550907132669201
17857418 61 18410575089105992651
1813 80 17676487267428545325
18222031 100 17603586327035262044
19784866 240 18411143527895755968
20028762 73 18343301470472482310
20374829 77 18334857225370242145
20645477 56 9943807785702574553
21130935 74 18272370884052140546
21150785 3 15574720205073516038
21197605 99 18272370927387396678
21267235 1 18409172103589091778
21623969 137 17846501422037699846
23035841 295 18334575737561500763
23198884 109 15068340103716378855
23402539 116 18408037425201775349
23522609 53 18121533273241996948
23559900 14 18337104678772411329
239999 70 18412546514077067766
26918003 58 18201720656597591577
29717793 49 17748548143258979620
300161 21 11312063132208540825
3004659 81 18113336423067756692
335352 9 18409448077630802317
338550 245 18337392754781611798
3421961 26 18341893051642610336
351380 3 18335136492391157178
4073 2 18187651352816054658
4214541 1 18411419471012819473
4325135 7 18261396676471379316
465052 167 18343024406368278974
5104073 3 18201997686478473384
542803 24 12901541343377700549
543368 44 9151175346744711827
559249 180 18410011023194141487
5718773 13 18335698274989589738
59682541 35 18201143401105276514
59682541 52 13046221616770771666
59755656 215 18259981548528635395
6138700 20 18335139774010201339
636775 8 18199759034451802830
7495541 125 17918270987073593528
999808 66 17822584906020704027

> <PUBCHEM_SHAPE_MULTIPOLES>
407.36
18.67
2.17
0.65
1.73
0.08
-0.01
11.26
-1.12
0.18
0.05
0.21
0.04
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.835

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$