59963631
  -OEChem-04252400313D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.2786   -0.8847    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    1.6788    0.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    0.6198    1.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -2.9400    0.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.5692    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    0.3926   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    2.3024    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    1.3511    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -0.1253    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    1.8196   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.9325   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -0.0312   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -0.9713    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    0.3740    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919   -0.1117   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -2.3398   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    3.7706    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249   -1.3913   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.7283    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    1.2336   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    0.9909   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983   -2.1566    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698   -0.3512   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    2.5048   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661    0.6901   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -3.3939   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    4.0905    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    4.3694   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    4.0008   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0108   -1.7099   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.3959    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.0285    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    2.1016   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190    1.6704   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -2.8385   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -1.8423    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -2.7274    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    0.4141   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -1.3184   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -0.3254   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -3.9128    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -2.7014    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59963631

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
14
15
13
4
17
2
1
7
6
10
9
5
8
11
12
16
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.18
11 0.1
12 -0.15
13 -0.14
14 0.1
15 -0.14
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.49
20 -0.15
21 -0.15
22 0.14
23 0.14
24 0.15
25 0.15
26 0.15
3 -0.46
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
4 -0.9
41 0.4
42 0.4
5 0.09
6 0.03
7 -0.12
8 0.44
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 13 14 15 19 20 21 rings
6 5 6 11 12 16 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
119

> <PUBCHEM_CONFORMER_ID>
0392F8EF00000003

> <PUBCHEM_MMFF94_ENERGY>
109.6003

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335706040200257396
10616163 171 18411983542042369398
10693767 8 17984677152013106151
12107183 9 17686052791468457138
12363563 72 17418380207248342512
12553582 1 18337672018060693851
12670546 177 18260266356431103350
12714826 92 17988925565355957776
12788726 201 18410292480247158929
12954195 1 18271527490330806217
12969540 114 14996281431050861387
13941206 138 17967813812674628883
14251757 5 18335424611867085875
14251764 30 18117287050252097563
14347332 77 18409725127846919695
14576447 43 18408608067821327902
14790565 3 17981046315330867921
14866123 147 18271247110961049129
14955137 171 18263093257441535625
15183329 4 18335420153495574774
15250474 111 18335415713043105834
16752209 62 18338224990583514459
17857418 61 18410289199240518370
17870717 6 18271815600609632639
18681886 176 18341613729387941820
19958102 18 18261946349932120806
20374829 77 18343578560139026423
20403669 9 18202002148474772207
20511986 3 18041827442799102104
20775438 99 17189785362198415279
20871999 31 18410013234258371160
21267235 1 18339363067603842683
21307412 95 18272087253730029983
22393880 68 18411426077510816900
22950370 63 18338520849896303035
2297311 6 18412549829469930647
23379529 103 18200321046941511566
23402539 116 18341043052155586381
23557571 272 18059582351425845660
23559900 14 18340481274607287776
25122255 55 17702957920390481086
3004659 81 18261387845770945402
3117164 225 10375331984669250124
335352 9 18412539917329041853
44062 13 18270963444838588078
463206 1 18201431544884919943
474144 1 17678154041257667650
559249 180 18191862323726757874
59755656 520 17557437483002384273
633830 44 16733557005218641096
67856867 119 18261669368303643088
7164475 11 18408881820003962456
9709674 26 18339636875124777576

> <PUBCHEM_SHAPE_MULTIPOLES>
452.52
12.03
3.09
1.08
9.95
1.03
-0.14
-5.91
-4.64
-2.96
0.26
0.96
-0.01
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.139

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$