1782242
  -OEChem-04242421033D

 42 45  0     0  0  0  0  0  0999 V2000
    2.5946    4.2678   -0.3863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    3.0868   -0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -1.0587   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.1558    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -2.4372   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    0.4565   -0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.8726   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -3.0354   -0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290    0.7892    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    1.3625   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    2.2550    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    2.8049   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.8156    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.9490    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -2.3633    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -2.9547    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.4067   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.9661   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -0.9760    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -2.1304   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    0.3361    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.5713   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    0.2860    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    2.7484   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    1.4630    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276    2.6941    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    0.1808    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7842    0.6036   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    1.2148   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1683   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    2.5396    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    2.4454    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    3.0065    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    3.4926   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -2.0573    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -3.9815    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -4.0409   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -4.0207   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    1.6340   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -0.6507    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    1.4217    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    3.6032    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1782242

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
18
10
25
14
4
19
27
24
20
28
26
5
11
6
7
2
15
9
3
12
13
21
23
22
8
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.37
11 0.28
12 0.28
13 0.22
14 -0.15
15 0.09
16 -0.15
17 0.12
18 -0.11
19 0.62
2 -0.56
20 0.69
21 0.12
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
3 -0.28
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.82
7 -0.24
8 -0.54
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 donor
5 3 13 14 15 16 rings
5 7 8 17 19 20 rings
6 2 6 9 10 11 12 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
001B31E200000001

> <PUBCHEM_MMFF94_ENERGY>
74.7717

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18118133695542911916
11513181 2 18202003247997047750
12107183 9 18263348249365342242
12403259 118 18266446784558704850
12422481 6 18265029432856227544
12925494 130 17905046950838345633
12978246 48 18192711361135501296
13140716 1 18335980874350712098
13965767 371 17823130129831425039
14251764 38 18336264647134659817
14466204 15 18338226176654150504
14790565 3 18048884284499449732
14848178 96 18341888550595505209
15081414 286 17838626560877536751
15320467 1 18410855473188384249
16760501 71 18411144619519134377
17974551 9 15290098254127243657
19611394 137 16960703235036720187
20715895 44 18340482249306089561
21033648 144 18335412444514504127
21033648 29 17386563545287106029
21065198 57 18410013234243092506
21133410 127 18040998487540818908
21315763 129 18410290350149556290
21315764 268 18334572408977625007
21734292 116 17761774365850547384
21860390 5 18129664067439580438
23227448 37 18410572886162056511
23559900 14 18270962349996967466
3117164 225 18189599593416730466
325973 47 18411419492519733257
469060 322 17976561712216396659
5081480 168 17485966010223481614
5104073 3 18334296457102537115
6287921 2 18189062043308904493
6371009 1 18123449825219482484
6608658 132 17405709662925226358
7808743 9 18410851100979066835

> <PUBCHEM_SHAPE_MULTIPOLES>
498.52
11.93
5.25
0.8
1.65
1.63
0
8.77
-1.96
-0.02
0.63
0.11
0.11
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1084.77

> <PUBCHEM_SHAPE_VOLUME>
273

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$