10291508
  -OEChem-12282204213D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.5280    0.4595   -0.5268 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    1.8143    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.1239    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -2.9164   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -1.9043   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    0.0719   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895    0.7990    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -0.7644   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315    1.6637   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -0.5651    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    0.7294    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.4134    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -0.7881    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.3248   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.6331    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.9636    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   -0.1011    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    1.5912    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -1.3965    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    0.0954    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    0.4690   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.0108    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.3841   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    0.1551   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    1.9721    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    2.5288    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -2.2238    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.0204    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    0.6468   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.1683    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    0.4978   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -2.9650   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6099    0.1949   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    0.1632    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 13  2  0  0  0  0
  6 24  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10291508

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
5
6
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.67
10 0.09
11 0.08
12 -0.01
13 0.47
14 0.03
15 0.08
16 -0.15
17 0.08
18 -0.07
19 -0.15
2 -0.16
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.27
30 0.15
31 0.15
32 0.45
33 0.45
34 0.5
4 -0.53
5 -0.57
6 -0.53
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
6 10 11 15 16 17 19 rings
6 14 20 21 22 23 24 rings
6 2 10 11 12 13 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10

> <PUBCHEM_CONFORMER_ID>
009D093400000001

> <PUBCHEM_MMFF94_ENERGY>
69.5866

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18339377296049480507
11315181 36 17703795846417577536
11578080 2 17752456976248581084
11646440 116 18060148660497048913
12011746 2 18343865515224936048
12236239 1 17894633682316114490
12596602 18 15068344514769546405
12788726 201 18341611456248294009
12838862 33 18339908368708430888
13140716 1 18197783403989501512
13533116 47 18271521988720559666
13540713 4 18053938734750518161
13583140 156 17240493528009936065
13862211 1 18342737420637297458
14251752 14 18040150708567014748
14849402 71 12396884210389845486
15048467 5 16370724833329951852
15099037 51 18411701006313841833
15183329 4 18040429997194355949
15196674 1 18268712882017643040
17834072 8 18412545422422054088
19489759 90 17775007881611776809
200 152 16128659651988493251
20281389 69 17530963587767199797
20511986 3 18115303505610838860
20645477 70 16056611907001665556
21267235 1 18270403905717226387
21859007 373 18189032266580826396
22122407 14 16588605157149950420
2215653 11 17918000468901125286
22224240 67 16415474957619477014
23402539 116 18272647969561237815
23536379 177 16587740932224936632
23559900 14 18130220583653707656
23569914 152 16548904811648747253
23569914 2 15578898499409082565
23569943 247 17272592533059324974
23576562 1 18116153461952492093
25147074 1 18197783197794141531
266924 87 18197216945306638385
283562 15 18130232536368383385
2838139 119 17676482848439967277
29717793 49 18259990362528936174
300161 21 18113617919825278552
3004659 81 18261112993770812180
3009799 131 18059855064695613672
335352 9 18411982485348247093
34934 24 18411415111552487931
3545911 37 18412827988694984955
3759504 43 17894635885144318451
4015057 19 17203038707443666505
4072396 5 18410284792577686210
5104073 3 18268718388107682056
5385378 56 18338525119099466563
542803 24 16732701657717007880
59755656 215 18340492179940670126
59755656 520 17676483978053691755
8272917 22 17095520669894428682

> <PUBCHEM_SHAPE_MULTIPOLES>
450.8
15.89
1.7
1.07
1.08
0.79
0.18
-3.33
3.56
-1.38
0.03
0.39
-0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.598

> <PUBCHEM_SHAPE_VOLUME>
245.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$