54728819
  -OEChem-04242421043D

 29 30  0     0  0  0  0  0  0999 V2000
   -6.8421    1.3359   -0.0546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -2.4766    0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    1.7049   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -2.2803    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.8698   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    1.7680   -0.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.1966   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -0.3633    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.0973    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.5593    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    1.1167   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.0593    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -0.4997    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.1787    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    1.1949   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    0.7842    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -1.3164   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    1.3704    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.7302   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806    0.6131   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.5276   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -2.2616    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    2.7827   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.6306    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.4097    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -2.3643   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    2.4163    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -1.3322   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -2.8090    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54728819

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.03
11 0.62
12 0.62
13 -0.15
14 -0.18
15 0.69
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.18
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.57
5 -0.57
6 -0.49
7 -0.49
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 10 16 17 18 19 20 rings
6 6 7 8 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0343187300000001

> <PUBCHEM_MMFF94_ENERGY>
69.6114

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905607697415391810
10595046 47 18413668015826583999
11471102 20 18409729564970084062
11578080 2 13552630412482802892
12107183 9 17764310539864492955
12236239 1 18130786767548327023
12403259 415 17822568309786510815
12788726 201 17346043269028386193
13167372 99 18269839718718349961
13167823 11 18413668006989047943
13785724 45 17763745390830956050
14251764 18 18334007320462760816
14341114 176 18409455773742600507
14528608 73 18341894112314246975
14790565 3 18191874641915106620
15196674 1 18411138034627049737
17834072 33 18342455958677441919
200 152 18202560688140144067
20157964 124 18411136901320218575
20281389 69 18187645757254330845
20612939 158 18410858728630052546
20645477 70 18342460305364024982
21267235 1 18340213998465273459
212847 35 18343299258194143744
21421861 104 17895459346755511578
21652331 79 18408322168622432261
23402539 116 18201714076950177077
23402655 69 18342737437790877343
23559900 14 18342171150922355579
245318 6 17172381127843313068
29717793 49 17775288222653850318
300161 21 18411696595419345625
3004659 81 18410013196057248642
335352 9 18410295805464637894
34797466 226 17418100961212017461
34934 24 18411978105024982390
351380 180 18410292506370396585
3545911 37 18410857672579709665
4073 2 18041284356431699899
4214541 1 18411699889965281735
4340502 62 16443060612842565720
474 4 18114746030970307013
5104073 3 18407760339592133523
542803 24 18334293167447211699
543358 83 18411421687516364850
77779 3 18411419510031320611
8272917 22 18412546479195408462
9971528 1 18040719151772948182
9981440 41 17472976684754240793

> <PUBCHEM_SHAPE_MULTIPOLES>
380.02
14.38
2.17
0.62
8.68
0.24
0
-5.97
-0.68
-1.57
0.01
0.2
0
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.186

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$