2054598
  -OEChem-10101916083D

 34 35  0     0  0  0  0  0  0999 V2000
    1.4847   -1.8138   -0.1708 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -2.3522   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -2.6571    0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -0.1757    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    3.0043    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -1.3215   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -0.3870   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -1.0018   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.2683    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.0491    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    0.3167   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -0.5536    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -0.6141   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.8807    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    1.1889    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    1.4564   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    1.8925    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    0.7320   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    1.5266   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    2.8594    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -1.0422   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.5094    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -0.4802    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.0014   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.3935   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.8331    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    1.5246    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    1.9969   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    1.4152   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.1613   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    3.3637   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317    0.9798    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946    3.3789    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222    3.4533   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2054598

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.32
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.42
19 -0.29
2 -0.65
20 -0.3
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.65
31 0.45
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.53
6 -0.01
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 8 9 12 13 14 rings
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
001F59C600000001

> <PUBCHEM_MMFF94_ENERGY>
42.3726

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17846781853104956432
12363563 72 9367084258704726918
12633257 1 16298944380778634388
12892183 10 15285897179390714076
13675066 3 13479126904671808047
13878862 14 18045199576068415917
13955234 65 17971192526497925723
13965767 371 17967803981757485028
14178342 30 17241056508281719411
1420 369 8070028874182128541
14251740 57 8502361235601197973
14251764 38 18195529186516176641
14251764 75 18262809599609523861
14341114 328 16588587642415254148
14848178 5 8790879658398926257
14848178 96 18411703145360906601
15061688 2 18340206392288961494
15238133 3 17968099754775737356
15342168 16 18409164432967476903
15475509 35 11314899898210505485
17868525 174 17685203985365578491
17959699 21 18270399378763537841
1813 80 17700145296674949150
193927 3 11242240849108924856
19752476 56 18338800013753314537
20028762 73 11386374746527540257
20361792 2 9078853865463206762
20626108 58 9943534007075208174
20775438 99 10878833543062859589
21304303 282 16985432188422733518
21452121 103 18336261245546941547
21475661 188 18335702766886869765
21713013 43 12175356785305025256
22956985 138 8634207076444382175
23559900 14 17822305530317824719
270888 7 18338514252510674708
2838139 119 18341045242562890797
316301 35 9295279534818920749
3472631 163 18272367624277425525
34797466 226 18131356272444586781
4028521 119 17703235134242259496
44062 13 10375606875581856555
465052 167 8502368962379161057
474 4 18334294266705579955
495365 180 18262520290891689387
5104073 3 17967817115989055323
56616090 13 18410854365354639065
57724786 102 18187361069447008052
58807428 26 16443061699327172155
633830 44 18409162216522116319
76465 3 9799695900250724089
7808743 9 18193555795040514252
7970288 3 8862400729022027592
960060 61 13183015237619545473

> <PUBCHEM_SHAPE_MULTIPOLES>
391.96
11.64
2.89
1.36
12.43
1.1
0.01
12.74
-0.28
-1.08
-0.08
-0.65
-0.35
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.563

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$