54758538
  -OEChem-04252405493D

 61 64  0     0  0  0  0  0  0999 V2000
   -5.1288    1.3472    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    3.5929    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    2.3131    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -0.1397    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8416    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -2.0689   -0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.9142   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.2547   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4981    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.3150   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    0.5828    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.7269   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.2699   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.0841   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.5755   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121    0.5296    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -0.5698   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.5881   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    1.4843    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -4.0721   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    0.2028   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -0.0506    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    2.2374    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259   -1.1501   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    1.5957    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -4.7729    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466   -0.8905   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -6.2867    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    2.7359    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    4.1696    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.7476   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.6391   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.6753   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -0.6087    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -1.4632    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    2.2412   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    1.5682   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.2598    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.5091    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -0.7983   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.9437    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -4.4182   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -4.3533   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.2827   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169    0.1464    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -1.8039   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -4.4408    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -4.4890    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5023   -1.3423   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -6.7574    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -6.6087    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -6.6521    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    3.2559    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942    2.8949    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    3.1491    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    5.2540    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    3.8524    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    3.9826   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095    3.3107   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    3.4026   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    1.8882   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 24  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 26  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54758538

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
37
58
73
50
13
54
66
60
75
5
42
83
67
21
80
22
20
32
68
18
26
44
47
70
7
62
69
49
56
55
9
63
78
82
8
39
51
41
4
79
76
14
81
74
40
33
3
11
53
65
34
15
61
71
57
6
46
24
64
28
52
29
30
59
35
36
38
25
19
77
27
45
17
23
31
16
43
48
10
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.37
11 0.37
12 0.41
13 0.1
15 0.31
16 0.08
17 -0.15
18 0.48
19 -0.15
2 -0.36
20 0.14
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
27 -0.15
29 0.28
3 -0.36
30 0.28
31 0.28
4 -0.84
40 0.15
41 0.15
44 0.15
45 0.15
46 0.15
49 0.15
5 -0.84
6 -0.62
7 -0.62
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 5 cation
3 4 6 12 cation
3 6 7 18 cation
6 13 16 17 22 24 27 rings
6 14 15 19 21 23 25 rings
6 4 5 8 9 10 11 rings
6 6 7 12 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
03438C8A00000001

> <PUBCHEM_MMFF94_ENERGY>
145.9349

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18263083365910846116
10411042 1 17834116347401879186
10595046 47 18343581837689547225
10622 236 17986084389499897519
10693767 8 17987809518974881862
12107183 9 17839186204154254169
12236239 1 17775288269888194053
12597179 24 18186802529929257738
12730499 353 18408045130135837794
12788726 201 17203619172774679339
13009979 54 17487054449542106346
1361 2 18410571829151734569
13631057 29 18127685153259318359
13726171 33 16988576710005053865
13782708 43 17604424085844023114
13785724 45 17623016694157281318
13955234 65 18410853239683259426
14114211 80 18191608525693811460
14415360 78 18122055679315976620
15250474 111 18201706341852032703
15276724 80 18337950075024899277
16728300 4 17390470110374836066
16992752 21 17546454376060442590
16993427 108 17318435507060753194
16993438 75 17900822961533524411
17844677 252 18270687472221664777
18681886 176 16343701083755731412
19319366 153 18270671069193078390
19377110 9 18272360963036045155
20511986 3 17917983975936993401
21033648 144 18042678584452073381
21033648 29 17240761762172107309
21065198 48 18201719531738166237
23559900 14 18409728495190833851
23569914 152 16963752791504253567
23569917 315 18342457067529013198
23845131 108 18263922314414719066
335352 9 18339646737625528556
3633792 109 18337378384991631837
4058900 60 18336274534639849210
4073 2 18335709360162679963
474 4 18340769342131853456
504579 68 18060132168171253141
6058803 2 18128821833143086153
86090 222 17241910713052767043
9961470 85 17622720238757233288

> <PUBCHEM_SHAPE_MULTIPOLES>
600.43
14.87
5.9
1.24
16.08
8.63
-0.05
-7.13
-1.7
-10.86
1.91
1.61
0.01
-2.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1287.962

> <PUBCHEM_SHAPE_VOLUME>
331.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$