841465
  -OEChem-04162402563D

 24 26  0     0  0  0  0  0  0999 V2000
    1.4680   -2.4012   -0.3594 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.8508   -0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    0.2924   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.9460    0.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.1671   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -0.2257   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.9396   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.6795   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.5814   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.4461    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.8013    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.5868    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    0.4735    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    1.0650   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056    0.2792    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.9454    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -2.1636   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.3361    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.6672    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.5733    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.5926    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    2.0877   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    0.5591    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -1.8407    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
841465

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.3
15 -0.15
16 0.14
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.56
4 -0.71
6 -0.09
7 0.04
8 0.67
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
5 1 5 6 7 9 rings
5 3 4 14 15 16 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000CD6F900000001

> <PUBCHEM_MMFF94_ENERGY>
33.46

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18197211671324279840
10608611 8 18337669702968027293
10967382 1 18411980252250044190
10980938 120 18343019986614867886
1100329 8 14159178599983337234
11132069 177 18409445916375827387
11471102 20 18342735196055169660
11615757 297 17918277553846272505
12251169 10 18411700997644779471
13140716 1 18267858557509829082
13214271 11 18408881850137078215
13583140 156 16952221362090015516
14026960 21 18337673117461726772
14252887 29 18262249849754079411
14943859 89 15626224636616326670
15196674 1 18410292527354681195
15219456 202 18337107874021876909
15309172 13 18272368680712519638
15375358 24 18333730200340281971
15536298 74 18343305846621377542
15775835 57 18202281437376140166
16945 1 18340190926349131630
17844478 74 18334293149935143740
18175812 5 18407478864383027783
18186145 218 17989491835561626908
19784866 170 18335425668233381253
200 152 18130777976425291173
20261772 1 18341615983222944519
20279233 1 18333735697935357119
204376 136 18271243923377643486
20528008 55 18409445882343149543
20645477 70 18200869565793931151
21041028 32 17915179005889144896
21637258 2 15791997941161035418
22854114 111 18341891896369532908
22854114 59 18342175574437665217
23402539 116 18040709277447981367
23463225 33 18334858337513694260
23557571 272 17458905938353399405
23559900 14 18188771622126247318
2748010 2 17980751650334511110
33824 294 18410292493090297619
44154327 71 18262806292974738516
49207404 50 18337958990389860418
4990 188 17775015587183870220
5104073 3 18409730634037003667
5283173 99 17969202475023606893
633830 44 18060143141168881940
69090 78 18341326777289192367
7364860 26 18271528576820440742
81228 2 17606131588947830605
8272917 22 17987806194068469479
8809292 202 18186809071127324691
9709674 26 18409736131980776651

> <PUBCHEM_SHAPE_MULTIPOLES>
317.29
8.11
2
0.75
3.93
0.5
0
-1.29
1.95
-0.96
-0.2
0.1
0
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.745

> <PUBCHEM_SHAPE_VOLUME>
173.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$