16193843
  -OEChem-05042412343D

 44 47  0     0  0  0  0  0  0999 V2000
   -5.0390    0.0465    0.6707 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -3.2374   -1.0514 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -0.4374    1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -1.7393   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.5858   -1.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -1.0857    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.4364   -0.6445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -2.2293   -0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    0.8479    1.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    2.3542   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    1.0823   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    3.3574    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4423    2.0519   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -1.1831    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -0.1419    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.3538    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -2.1637   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.3956    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.5318    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    0.7876   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.5590   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    0.9780   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.0876    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.2506    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    1.2996   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411   -0.1031    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.1072   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    0.4074   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    2.8414   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329    0.4739   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.3666   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    2.9817    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    4.2976    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498    3.5851    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    1.6564    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457    2.9643   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673    1.3252   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    1.4356    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.7127    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.8473   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -0.6470    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.8448    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    1.5033   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0347    0.2601   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193843

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
15
19
4
5
16
17
14
12
8
3
1
10
6
13
7
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.37
11 0.23
14 0.64
15 0.49
16 0.03
17 0.64
18 0.01
19 -0.15
2 -0.07
20 0.09
21 0.77
22 0.47
23 0.08
24 -0.07
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.16
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.4
43 0.15
44 0.15
5 -0.57
6 -0.15
7 -0.66
8 -0.52
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 9 donor
3 10 12 13 hydrophobe
3 6 8 14 cation
3 6 9 15 cation
5 2 6 8 14 17 rings
6 20 23 25 26 27 28 rings
6 3 18 20 22 23 24 rings
6 6 7 15 16 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00F7193300000002

> <PUBCHEM_MMFF94_ENERGY>
89.4619

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.058

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113905940680477153
10165383 225 18271811195176122681
105312 117 18342737399811190791
10554248 39 18263064549026041711
10670039 82 18411132550713682757
11796584 16 17917436471108072270
1200032 147 18267593408088971961
12107183 9 18118388571244092659
12236239 1 18334012835185042098
13540713 4 17559096899514377283
13690498 29 18056197110328510103
14251752 14 18410572885850956408
14294032 229 18342185414983921865
14347329 18 18411978036194983177
14931854 50 17774713148952582409
15183329 4 18113892779977366670
15604295 49 18337670944947734372
1577012 14 18187082880056520306
19611394 137 17823996704894216785
20511986 3 18342170112062145346
21267235 1 17986395696944801459
21279426 13 18059864934778620398
21315764 119 18342464725180654902
21859007 373 18200861929495442896
22122407 14 17676785235127657941
2215653 11 16917073265442613050
22393880 68 18272083950240074561
23522609 53 17822587065824738428
23559900 14 17560519620421541528
23569914 152 16194820341876397909
23576562 1 18265335182245095605
24771293 8 17970061357077901116
2838139 119 18335132082056057797
3004659 81 18270687588528257532
4015057 19 15267052701020894427
4058900 60 18259985942338442299
57724786 102 16733276758470592012
59755656 215 18059857225237892540
6086070 43 17489577978845843043
6328613 192 18187648024364294380
6700243 42 17768564864280928799

> <PUBCHEM_SHAPE_MULTIPOLES>
546.39
18.13
2.95
1.38
1.99
0.65
-0.13
-12.04
4.19
-6.57
1.08
1.31
-0.17
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1169.081

> <PUBCHEM_SHAPE_VOLUME>
304.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$