15671
  -OEChem-04262417053D

 35 36  0     1  0  0  0  0  0999 V2000
    3.4102   -2.9491    1.1501 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    2.4369   -0.3176 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.7286   -0.6460 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.0569    0.0132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596   -1.1221   -0.2947 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.6338   -1.8446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -2.3100   -0.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    2.6396   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.4192    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    0.5790   -0.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -1.6840    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    2.0358   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    0.1380    1.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.4751   -2.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    1.3795    1.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3561    0.9202    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.0220    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    1.1001    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    0.6994   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.2186    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -0.4911   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4509    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -0.1527    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -1.0526   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0676    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    1.6536   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.5601    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    2.0311    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990    0.6638    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.4556   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.9806    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357   -0.5358    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428    0.8520    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -0.9270   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -2.4726   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15671

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
4
6
10
23
3
2
5
8
17
21
14
15
20
19
25
9
12
7
16
13
18
24
22
26
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.65
11 -0.65
12 -0.91
13 -0.87
14 -0.98
15 0.72
16 -0.01
17 0.1
18 0.23
19 -0.15
2 1.45
20 -0.15
21 -0.01
22 0.18
23 0.23
24 1.02
26 0.42
27 0.4
3 1.45
30 0.15
31 0.15
34 0.42
35 0.42
4 -0.46
5 -0.34
6 -0.34
7 -0.34
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 cation
1 13 donor
1 14 donor
1 8 acceptor
1 9 acceptor
6 16 17 19 20 21 22 rings
6 2 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00003D3700000001

> <PUBCHEM_MMFF94_ENERGY>
34.922

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17703499008770305575
10447042 23 18113618963259874850
10622 236 17463396227566630674
10693767 8 18410008823575534034
11069576 57 17532363171791549474
11315621 136 18266177430085561935
11796584 16 18059576841536302889
11961588 58 14851607712843800493
12236239 1 18343025471245926625
12592606 108 18201717389124836367
12633257 1 13973959926629588325
14251764 30 17988086573839270830
14576447 43 18409729547447382306
14767858 380 18261405455173425316
15183329 4 18261385621367964413
15188451 53 14835826444779470645
15342816 4 18340492166596409814
15475509 35 15984825879134963606
17134984 74 18260543476528013883
17492 54 17968105230510464290
1813 80 18342740693455209173
18222031 100 18412543201902753000
18769570 83 13118002218654115526
19784866 240 18273220807183599601
19784866 9 9655579612652677967
200 152 18334019349948966160
20028762 73 18131351907882965254
21033648 29 11098155404298662396
21637258 2 17918268736320579103
221357 26 18040427790129766037
23402539 116 18261399879947315256
23559900 14 18263078976211098321
23622692 118 17971184834253514458
2838139 119 12757148013035451335
3004659 81 18412258472205982011
3009799 131 17822008735429756128
314194 84 18335990795941138899
33382 64 16845301497004256678
351380 3 18201717358273912711
46194498 28 17458343091468487813
59682541 52 18040423404984176087
7471813 234 18343024402000121273
7970288 3 18342455907164916335

> <PUBCHEM_SHAPE_MULTIPOLES>
447.09
13.91
2.95
1.47
16.51
1.1
0.38
-11.01
6.02
-1.03
-0.09
-0.15
-0.12
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.116

> <PUBCHEM_SHAPE_VOLUME>
266.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$