54718783
  -OEChem-04262417123D

 41 42  0     0  0  0  0  0  0999 V2000
   -8.1273    0.8595    0.5218 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -1.8276   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    2.5460   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -2.2343   -0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    1.9000   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    0.3415   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    2.1705   -0.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.1763   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265   -0.4238    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -0.9409    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -0.6146   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    1.7354   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.0387   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -1.1210    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.4143   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.8670   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.3891   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -1.1659   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -0.6669    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    0.6010    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -1.4625   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    1.0733    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910   -0.9904   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    0.2775    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003   -1.1039   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    0.5479   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -1.1446    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453    0.5063    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -1.8984   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -0.2369   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118   -1.8405    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -1.4931    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096   -0.1715    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    3.1743   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    0.6336   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -2.2485   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -2.4820   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    1.2473    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -2.4526   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033    2.0603    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210   -1.6212   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54718783

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
11 0.62
12 0.69
13 0.03
15 0.62
16 0.08
17 -0.15
18 -0.18
19 0.03
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
3 -0.57
34 0.37
35 0.15
36 0.15
37 0.45
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
5 -0.57
6 -0.42
7 -0.49
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
6 19 20 21 22 23 24 rings
6 6 7 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0342F13F00000001

> <PUBCHEM_MMFF94_ENERGY>
69.7601

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18051419461749621238
10595046 47 18272092734213241831
11089746 13 17346594188255774873
11315181 36 12463566293191983111
11719270 70 18273216391588363702
12236239 1 18060423542904636015
12838862 33 18271794684957800729
13140716 1 18267861869241006318
13167372 99 18412830183370713937
13533116 47 17676482818433211858
13862211 1 18409165523968479558
14123256 10 9583515416970434795
14251764 18 18410574015590872612
14347424 109 18411974789711319464
15183329 4 18343030990521650813
15196674 1 18341055207034359685
15419008 145 18262794060465021200
15537594 2 11025797630163671593
1577012 14 18341334499867075269
16728300 4 17607502676074979362
20028762 73 18272371966769099102
20281389 69 18260550034969097613
21150785 3 11887947757266491771
21267235 1 18335984182551345534
21344244 181 13262676994573755192
21792934 111 18411972555547837400
22224240 67 17060331920854243702
23522609 53 18043559207229764236
23559900 14 18200870803504388401
3004659 81 18410865377867330516
335352 9 18411141350853635654
350125 39 18411420614043910508
3545911 37 18341900693201013911
4072396 5 18342457045789535998
4073 2 18115034129362049715
4340502 62 14836409138170076500
5104073 3 18339647866009333498
5207 217 10663814191843185158
59755656 520 17675925426415664131
67856867 119 18272368724147469825

> <PUBCHEM_SHAPE_MULTIPOLES>
462.34
20.63
2.05
0.91
6.96
0.71
-0.27
-2.07
-7.5
-1.18
0.23
-1.08
-0.15
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.985

> <PUBCHEM_SHAPE_VOLUME>
260.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$