54664392
  -OEChem-04182403503D

 70 74  0     1  0  0  0  0  0999 V2000
   -0.8785   -4.5533   -0.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -0.4847    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -3.1498   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    2.7657    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    0.1547   -0.8852 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.3608   -1.7123   -0.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -0.3542    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -1.9666   -1.6956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5304   -0.4614   -1.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8440   -2.1678   -0.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6307   -0.8635   -0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5279   -2.6903   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -0.4431   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -3.4055   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    1.3601   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.5507    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.5955   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -2.0183   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.5545   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.8427    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    0.3760    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -0.9507   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    0.5449    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.6849    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.1611    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314   -0.7783    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    3.2007   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    3.0138   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -1.0472    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    4.3062    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    4.1194   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.7656   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.7600    2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    3.4857    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.1962    3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -2.2297   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.0757   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -2.2637    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.8729   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -3.6049   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -2.9318   -2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0775    1.6049   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.2581    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -0.1415   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -1.6684   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    0.9224    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    1.4061    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -5.3285   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015   -2.5590    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -2.0547   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    0.5469    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -0.9531    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3086   -1.3511    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    0.0196    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    2.5206   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -1.4949    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    4.8578    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    4.4765   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    5.6260   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211   -0.9433    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    3.0029    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    4.5210    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    3.4188    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.4306    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6863    0.8885    3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 52  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 27  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
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 14 42  1  0  0  0  0
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 15 19  1  0  0  0  0
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 15 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 59  1  0  0  0  0
 29 33  2  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664392

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
14
22
30
45
37
33
28
21
12
16
40
25
47
31
43
26
5
48
6
44
7
49
18
27
4
41
42
46
38
35
50
29
8
9
23
19
10
34
39
11
24
15
36
20
17
3
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.41
16 0.57
17 -0.15
18 0.62
19 -0.14
2 -0.57
20 0.01
21 -0.15
22 0.3
23 0.3
27 0.08
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.29
34 0.28
35 0.14
4 -0.36
46 0.15
47 0.15
5 -0.81
52 0.4
59 0.15
6 -0.47
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.66
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 5 cation
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 19 27 28 30 31 32 rings
6 6 13 17 18 20 21 rings
6 7 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03421CC800000001

> <PUBCHEM_MMFF94_ENERGY>
106.3235

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.367

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 16982637345655542576
10369192 42 12391507633347947611
10653451 467 18191856834959760861
10675989 125 16675819227441409461
10930396 42 17906689809749785712
1100329 8 18124612013278564212
11456790 92 17895485748267737185
12422481 6 18270122292747642113
12608794 3 18337096982486552951
12633257 1 18337099164008061818
12788726 201 18040997294213706848
12988421 55 17127849653578822338
13140716 1 17978516656226857773
133893 2 17610319907599193060
13782708 43 17460058343173741835
15297060 5 17486800681583531428
15775530 1 17406286429804841215
15840311 113 17345488007335241763
16728300 4 17751339708334414467
17980427 23 17916860343783342215
18393751 57 18271793658297483322
19309040 13 15337411614656695712
19315092 285 16443608122673771464
20600515 1 18342741827226205679
20739085 24 18341066124461567759
21033648 29 18201998790079060555
21639891 77 17749934567029118293
22149856 69 17272887349354521539
23559900 14 17630916904588673127
23845131 108 17257654417765629309
25019877 29 17346876758307189886
3187 122 18263637377646777932
3380486 145 18267844151714622324
392239 28 17988915656877027129
469060 322 18198314373943432126
474144 1 18265908040545500532
484985 159 15939757898228716706
563151 40 12654165048402315055
57527452 28 16081094761875710546
6004065 56 18412541033799284815
6086070 43 17969479612177747973
9777508 108 17547866156898913365
9981440 41 17618465850268715628

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
10.77
5.68
2.42
6.68
5.39
-1.39
-7.84
-9.69
-2.12
2.39
-1.54
0.68
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1469.09

> <PUBCHEM_SHAPE_VOLUME>
376.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$