54407030
  -OEChem-05082416533D

 49 50  0     1  0  0  0  0  0999 V2000
   -3.5018    1.1416    0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    1.3859   -0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.8274   -0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    1.2803   -0.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -1.4512   -2.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.4752   -0.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0011   -0.7533   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -1.6792    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.5718   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.7337   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.7308   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -2.5841    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.3627   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    3.4171    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -0.4801    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.8039    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -2.8195   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    4.9301    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.0200    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -0.1084   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.8122    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.7236   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -3.5459    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    1.1839    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.5159   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -2.2842   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -1.0674    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    2.9743   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    3.1085   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -3.2049    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -3.2774    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    3.0364    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    3.1756    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -2.0313   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -1.8809   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.2363    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -1.1053    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.4908    3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -3.4229   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    5.3817    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    5.2089    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    5.3541   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.3008    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -0.4611   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    1.1708    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    1.0127   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -4.6300    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -3.0977    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    1.8318    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  3  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54407030

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
11
10
2
6
4
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.62
11 0.3
13 -0.03
15 0.03
17 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.3
24 -0.15
3 -0.66
34 0.36
35 0.36
39 0.15
4 -0.42
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.99
6 0.71
7 -0.12
8 0.3
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 16 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 23 hydrophobe
1 5 cation
1 5 donor
6 15 19 20 21 22 24 rings
6 3 4 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033E2F7600000001

> <PUBCHEM_MMFF94_ENERGY>
64.779

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341886377094139968
10498660 4 18340758299823696092
10906281 52 18261118495544498551
1100329 8 17689714590037272212
12403260 363 17765697041386627741
12633257 1 17898024657417194819
12788726 201 18334286540344530745
13140716 1 18338516455565030037
14081887 123 18410009918622668753
14178342 30 18336261233099999932
14223421 5 18339360764667889814
14787075 74 17028823426737825706
14790565 3 18193286405701218476
14955137 171 18050021170257051294
16945 1 18409724028377379789
18981168 100 16199849740047964418
19784866 170 18409733979800942387
20344682 10 18338517559381966894
20510252 161 18341891935230369648
21033648 29 17632576093436341939
21524375 3 17548407112435685989
23419403 2 15977451686374593853
23558518 356 18049994498625882431
23559900 14 18261957336669486318
34934 24 18411409610263436079
350125 39 18052258397209661180
3797600 57 17387985411137244082
469060 322 18126834126352509651
568465 68 18116156760324071611
7097593 13 17609755532043950330
81228 2 18188494558270658861
9981440 41 17982415318648440624

> <PUBCHEM_SHAPE_MULTIPOLES>
467.23
6.64
4.59
1.63
3.97
3.94
0.45
-0.28
1.83
-2.9
1.03
-0.53
-0.68
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.137

> <PUBCHEM_SHAPE_VOLUME>
262.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$