54718893
  -OEChem-05042411203D

 36 37  0     0  0  0  0  0  0999 V2000
   -7.7434    0.9310   -0.4107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.8417    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -2.2203    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    2.4747    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    1.8806   -0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    0.2909    0.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    2.1246   -0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -0.0554    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -0.6414    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -0.2397    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.6781    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    1.3872   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -0.8641    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -0.3749    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.6494   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.6238    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.1320    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.7336    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710   -1.5002   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    1.2146    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716   -1.0193   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    0.3380   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -1.8911   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880    0.5313    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -1.0776    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.1222   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.6003   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    0.1139   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -2.1929    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    1.4529    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -2.5609   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    2.2735    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -1.7137   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -2.4922    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -2.1253   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983   -2.6903   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 23  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54718893

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.44
11 0.69
12 0.62
13 0.08
14 -0.15
15 -0.29
16 0.03
17 -0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.18
23 -0.3
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
6 16 18 19 20 21 22 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0342F1AD00000001

> <PUBCHEM_MMFF94_ENERGY>
73.1336

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17976252444707442290
10595046 47 18412258472079426819
106641 1 11095872745382838614
10693767 8 18200030638792054142
11578080 2 13191493619163493788
12107183 9 17834956374189626313
12166972 35 18201440298323259209
12236239 1 18131632313770748271
12403259 415 17895183403443333893
13533116 47 17989490740703695312
13862211 1 18408884010664260394
14251757 52 16153714231987942756
14341114 176 18336831978576942329
14528608 73 18410009965851601319
14933364 13 18408042923012985219
15183329 4 18412548686739480937
15196674 1 18409728499712758161
15788980 27 17489587878829550679
17834072 8 18410014325148279438
18335252 114 18342167865604768077
18681886 176 18201712981174711234
20028762 73 18273214171137783414
20612939 158 18408609179500718532
20645477 70 18413109481088883134
21267235 1 18410862070816261347
21279426 13 18410011018076579468
21307412 95 18128278752178875350
21521721 280 11891341945308446964
21641784 216 17313675832512406492
21709351 56 18410004460283699079
220451 1 16877657972541761619
221357 26 18411135814139845132
22224240 67 9295279526117631847
23402539 116 18201714081334828031
23559900 14 18342451582459123969
29717793 49 18060703887708855340
3004659 81 18408603656114688776
3103668 31 18044655304353479572
335352 9 18409168810040408806
3545911 37 18409165507315884163
4073 2 17967817205999037843
4214541 1 18410290333396506723
4340502 62 15719387335059221474
5104073 3 18334573573182678019
59755656 215 18335421231680201927
59755656 520 17385721409669962443
6328613 192 18187091679917463812
633830 44 18261667185900957526

> <PUBCHEM_SHAPE_MULTIPOLES>
441.76
17.86
2.2
0.78
14.55
0.49
0.1
-0.07
4.31
-1.97
0.08
-0.52
-0.21
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.566

> <PUBCHEM_SHAPE_VOLUME>
246.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$