54728820
  -OEChem-04192405483D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.2168   -2.1348   -1.7642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240    1.6252    0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -2.3378    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.1942    0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    1.7328   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757    1.8060   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388   -0.1856    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    1.7503   -0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -0.3024    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.9954    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -0.4014    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.0043    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    1.1399   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.3889    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -1.0277    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.8302   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    0.6535    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    1.1687   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -0.2042   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    1.2797    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    0.8508    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    0.6266   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.0853    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -0.6252    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    2.7383   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    1.0012    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -0.5369   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    2.0999    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -2.6782    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54728820

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0343187400000001

> <PUBCHEM_MMFF94_ENERGY>
71.1448

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17758111498114846778
10595046 47 18340764940001267759
11471102 20 18334294284360170290
12107183 9 17764874597729644027
12236239 1 18341891875264046011
12616971 3 18335128770066540650
12788726 201 17489312932657136017
13167372 99 18266460915096391889
13167823 11 18343299292538447575
14528608 73 18342457066858002052
15081414 286 18113621179357758316
15196674 1 18408606971808153915
17834072 33 18343299296769747430
17870717 6 15985106327777357717
18335252 114 18337379432732153845
200 152 18343861126306423123
20157964 124 18335985268755818491
20511986 3 18342442747162945033
20612939 158 18335985289887971386
20645477 70 18334574616554314146
21033648 29 16588015789079031111
22393880 68 17988359385571234100
23402539 116 18272088339923699316
23402655 69 18413387656955742990
23557571 272 15769786731804952025
23559900 14 17274814796455943273
268830 7 18114452405473340698
29717793 49 17917433086188091662
300161 21 18272649056209140544
3004659 81 17988081076392161230
335352 9 18335425660719814574
3472631 163 18343867714754808469
34797466 226 16415478306781611280
3545911 37 18408608088831940801
4073 2 17822581593714584907
474 4 18260550056032087603
5104073 3 18186800304967081963
542803 24 18409165506835901235
543358 83 18410012130931875898
57724786 102 17385734637325241485
59755656 520 17822009822299309539
633830 44 18259982677894070251
8272917 22 18409731725238797030
9971528 1 18340203003913251426
9981440 41 17547279468556123161

> <PUBCHEM_SHAPE_MULTIPOLES>
402.47
14.01
2.22
1.01
2.14
0.45
-0.13
-6.66
-1.63
-0.5
-0.3
0.72
0.28
-2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.604

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$