60193049
  -OEChem-04242414013D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.0508   -0.9763    0.3605 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -3.0696    0.4972 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -1.5670   -3.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.2935    0.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -0.7720   -0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -0.2140    0.0271 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9162    0.7195    2.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.0804   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8244   -0.2090   -1.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2490   -0.5901    0.6838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1961    1.3149   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.4640   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.1369    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.4380   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    2.4565   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    0.0598    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.7026   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.2678   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    3.7212   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    3.8442   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -0.2754    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.3166   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -1.4026    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -1.4439   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -1.9868    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -0.8448   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    0.6540   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.6767    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -1.4392   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -2.3689   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    2.4083   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -0.2670    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.0502    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    1.0948    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.3791   -3.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    2.8180    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    4.6106   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    4.8290   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    0.1703    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.0935   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.8251    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -1.8994   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193049

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 0.49
11 -0.11
12 0.28
13 0.38
15 -0.15
16 0.11
17 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.68
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.65
6 -0.75
7 -0.56
8 0.11
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
4 6 8 9 10 rings
6 11 14 15 17 19 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0396791900000001

> <PUBCHEM_MMFF94_ENERGY>
65.2518

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17171810481514043796
11578080 2 17701224088815837321
11640471 11 17698458950305468097
11725454 13 13757792543142041355
12107183 9 18339373963777383977
12363563 72 18334575703254581194
12422481 6 17985847934090048217
12553582 1 18411974763540530550
12633257 1 18337402582246786587
12788726 201 18044672909692534552
13140716 1 18267298738609126600
13533116 47 18118129289196661515
13583140 156 18120942973647861095
13911987 19 17680456591227419732
14866123 147 17903353710908406425
15042514 8 18048881784279623260
17349148 13 17918003793216452655
17492 89 18265622168128979459
17818456 19 17917163718935646513
1813 80 18342741797425288998
20832881 197 18113902628532542313
21033648 29 16916511332979716459
21731516 1 18411132520400751364
23419403 2 16122119778264661308
23526113 38 17458630063734558456
23559900 14 18336262457128490019
23598288 3 18192998106543045116
23598291 2 18057322992701477645
23728640 28 17689142423411107354
3286 77 18040431126918473563
3421961 26 18337110158949876576
394222 165 17841163451745475024
463206 1 18113615672951754994
484985 159 17681828501954391466
621550 5 17386012762559289549
7097593 13 18197500829743794813
7970288 3 18336263453393156394
81228 2 18120637047238341332

> <PUBCHEM_SHAPE_MULTIPOLES>
483.49
7.95
3.58
2.08
2.83
3.43
0.09
-7.23
-1.46
-3.09
0.51
1.31
-0.88
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.578

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$