5743585
  -OEChem-05052417053D

 39 40  0     1  0  0  0  0  0999 V2000
    0.2476   -0.1158   -1.1467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -2.7443    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.9078    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -0.2608   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.0537   -0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -2.1728    0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.5435    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    1.1673   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.4712    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    2.1154   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    2.6322    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8683   -0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2453   -2.0346   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.2567   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -3.2286    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -1.2098    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.1639   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    2.0317    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    3.1329    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    1.1106    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.2754    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    0.7763   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    1.7587   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    1.8591    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    0.9025    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569    1.5914   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.9591   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    3.2235    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    3.2982    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.2699   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.8647    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -3.8489    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -2.7819    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -1.9097    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    1.7319   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    2.3881   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    4.0098    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    3.4302    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    2.7854    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5743585

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
24
23
17
14
4
20
2
12
13
7
19
22
11
5
9
3
18
10
6
15
8
21
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
12 0.56
13 0.57
14 0.21
15 0.3
16 -0.14
17 0.71
18 0.28
2 -0.57
3 -0.43
34 0.15
4 -0.57
5 -0.81
6 -0.47
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 cation
5 1 6 12 13 14 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0057A3E100000001

> <PUBCHEM_MMFF94_ENERGY>
34.9939

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17904775723621857756
10968037 57 10881665880736457728
11221954 11 18200878486646869068
11615756 256 18340493386589103204
11640471 11 18127400168861153685
11725454 13 16517905361524993013
12173636 292 18337107968326840198
12633257 1 18263344972368559408
13134695 92 17396694294542889515
13140716 1 18187921742688084266
13965767 371 17896021183959150116
14123250 116 18131636698563625545
14123255 52 18338235968488488465
14142880 1 18189601899328319285
14178342 30 18114459084638050774
14251764 38 18199740509545438496
14787075 74 18343294903851601511
14955137 171 17903074430682018714
15295992 7 18336554845712051906
15534591 1 18271808990929510927
1741750 31 18411696582349957374
18186145 218 18343025454292832644
18219364 16 18335423434935160081
20304884 271 18342460339538705006
20510252 161 18193554690759113666
20671657 1 18264763255756978682
20671657 53 11959433549391765847
21095088 737 18200018668343049325
21524375 3 18337673001429213647
21639500 275 18048303454195598957
21864079 5 18200594670565037137
22182937 141 18341055197837945601
22749437 52 18341323509135955032
23227448 37 18342176708483461837
23557571 272 17904772429075343126
23558518 356 18263367043667436118
23559900 14 18272653416608677022
283562 15 18191301778770880099
46194498 28 11886229156537222601
474 4 18269549459932002073
495365 180 17680134184769019317
5262128 65 14260765301162079923
526903 126 18341604970916072777
57003041 12 18408889567787393587
633830 44 18200596895241870068
7399639 24 17913498119009576390
7808743 9 18043264620350615676
81228 2 17971201571181916762
84936 182 18194955249619108993
9981440 41 18056178405887854346

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
7.24
3.79
1.35
3.16
0.29
0.01
-7.39
0.05
0.52
-1.64
-0.35
-0.16
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.424

> <PUBCHEM_SHAPE_VOLUME>
217.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$