59595337
  -OEChem-05042411303D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.7042   -2.1539   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030   -1.2501   -0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    0.5652   -0.0374 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1922    0.2055   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.2758    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    1.9429   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.1169    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -1.5839    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.0065    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    1.1256   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    0.1774    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -1.4888    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    2.9266    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.7384   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -0.5644   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -0.3739   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.0733   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.8290   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.4245    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -0.3802   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668    1.8733    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.9709    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    2.2129   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    2.0213   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -2.2835    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -3.0322    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.1504   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    1.0057    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   -2.4995    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    2.6920    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    3.9432    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    2.9243    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    1.4515   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -0.8618   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -1.2190   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    2.1598    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    2.9260    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    1.3346    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580   -2.6167   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380   -0.7608   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59595337

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.15
11 -0.18
12 -0.15
14 -0.15
15 -0.15
16 -0.18
17 0.03
18 0.08
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.21
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 0.36
40 0.45
5 0.39
6 0.49
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
6 17 18 19 20 21 22 rings
6 3 4 5 7 8 9 rings
6 4 7 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
18

> <PUBCHEM_CONFORMER_ID>
038D5A4900000001

> <PUBCHEM_MMFF94_ENERGY>
79.7879

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748826319595545833
10595046 47 18408886230666168199
11524674 6 16056881360428563023
11578080 2 12398311407485764884
12107183 9 17617094707592018067
12166972 35 18409735070802237568
12236239 1 18342459214130621026
12516196 113 18272650138910313768
12788726 201 17774443750832636329
13167823 11 18410572881719649311
13862211 1 18335137558255164250
14251764 18 18113898261109873664
14341114 176 18410296917227943581
14528608 73 18335423469547813806
15183329 4 18410576158436577525
15196674 1 18409167688378717588
15250474 111 18338219523275827891
15788980 27 18410576175685102971
1601671 61 18343019952497625212
17834072 33 18410575080368118127
17844677 252 18342463651022125241
18681886 176 18201431502145593850
200 152 18342738511827918603
20612939 158 18186806898021572484
20645477 70 18337392643550227126
21033648 29 17241031172353672573
21065198 48 18336262349912562971
21267235 1 18410860984221131923
21641784 216 17605010125926782996
21709351 56 18408599275485430605
221357 26 18409727365672762381
221490 88 18265055901880141131
23402539 116 18342173349908356524
23402655 69 18408885122485620970
23522609 53 18194150501550157709
23536379 177 18411420583493329514
23559900 14 18339353171614175057
3004659 81 18334579006459004222
3411729 13 17702085058640287512
34797466 226 17275108366456314636
350125 39 18410855456508661593
3545911 37 18408604760385344977
4073 2 17895482513197423154
4214541 1 18411699868537911493
4340502 62 15719392828834017928
474 4 17749393714634370437
5104073 3 18408884031516293561
542803 24 17967533462967968139
543358 83 18336549326457484786
77779 3 18409166589267886547
9981440 41 17474381856367063568

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
14.7
2.33
0.76
7.78
0.72
-0.03
-1.79
2.23
-0.31
-0.31
-0.26
0.04
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.504

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$