60193183
  -OEChem-05132403503D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.9775   -0.5043    0.3550 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -1.7923   -2.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223   -1.7976    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   -0.2660   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.0043    0.0068 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6736    0.9211    2.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -0.2066   -0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6348   -0.2007   -1.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1549   -0.5012    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5709    1.0802   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -1.4671   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    0.2883    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.0259   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.3052   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    0.7045    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    2.1965   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -0.2337    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    3.4761   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    3.4217   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.6924    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.9893   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -1.9067    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -2.2037   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -2.6623    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.0902   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6437   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.5750    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -1.3411   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -2.3199   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    2.3973   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    0.5499    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.5677    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.7027    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -2.6067   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    2.1736    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    4.4311   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    4.3335   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1141    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.6468   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.2633    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -2.7923   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -3.6077    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  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 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  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 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  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 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193183

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 -0.11
11 0.28
12 0.38
14 -0.15
15 0.11
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
30 0.15
34 0.4
35 0.15
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 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 13 14 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0396799F00000001

> <PUBCHEM_MMFF94_ENERGY>
65.1882

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17170688949699535628
11578080 2 17699529737018057985
11640471 11 17985561188666608693
12363563 72 18188769436278018066
12422481 6 17984156863737168441
12553582 1 18337944611314470902
12633257 1 18335994073433838395
12788726 201 17826524266618427168
13009979 54 17916328072643867136
13140716 1 18192702346510804392
13533116 47 18189343523435124475
13583140 156 18191593158373899599
14178342 30 17979908638195353224
15042514 8 17759523270674827052
16945 1 17757262683353000428
17349148 13 17988932154394900519
17492 89 18337680831550480027
17818456 19 17988090980555000241
1813 80 18340767040250798990
19765921 60 17624141893957801560
20645477 70 18334569191867876367
20832881 197 17895475808837486777
21033648 29 17274252812690763531
21731516 1 18337382743676665470
22149856 69 11455326324107404413
23419403 2 16406684382770544252
23559900 14 18335984250315897587
23598288 3 17975414612451045006
23598291 2 18272085058325910495
23728640 28 17327160062895810994
3286 77 17894627050222205107
3323516 105 17676205784109748131
394222 165 18055926625808898504
7097593 13 18339926029698081765
7970288 3 18263078825545429778
81228 2 17903337235730843948
8509985 295 17632579353516732449

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
7.58
3.31
2.12
4.73
2.74
-0.04
-4.9
-1.34
-3.51
0.65
1.16
-0.88
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.57

> <PUBCHEM_SHAPE_VOLUME>
263.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$