10258
  -OEChem-06042102343D

 21 22  0     0  0  0  0  0  0999 V2000
   -2.9905   -0.1512    0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.6819    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -1.5266   -0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6482   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    0.3793    1.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.9237    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.3050    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.8587    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.0992    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    1.4748    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -1.5530    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.8367   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -1.5903   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.4126   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    2.8961    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    2.1867    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -2.4790    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    1.7530   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -2.5500   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -0.4650   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273   -1.4132   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10258

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.67
10 -0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.25
20 0.15
21 0.5
3 -0.68
4 -0.65
5 -0.65
6 0.03
8 -0.15
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
5 6 7 8 9 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000281200000001

> <PUBCHEM_MMFF94_ENERGY>
22.7043

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413389834688719838
10980938 120 18410574011290617510
11132069 177 18411973663870445482
11471102 20 18409725166686131316
11543360 7 15719690808885009582
11769659 78 18409444752518902378
11806522 49 18339921640120426143
12032990 46 18410858737510118006
13296908 3 18334293145550336607
13571099 22 18410848841815758389
14144814 61 18343584036021816867
14251717 144 18410853291296609230
14252887 29 18060146431430373950
14576447 43 18199459042583539103
15219456 202 18261106365918771940
15375462 189 18335143063706957683
15477762 27 18338515347526323071
15501101 241 18408604777296409812
16945 1 18410855473335122384
17844478 74 17894917312754731485
18186145 218 18408889511958008790
19422 9 18272375277787495959
200 152 18131061680469143735
20201158 50 18334294253715358498
20279233 1 17894910728548728707
20281407 28 18335983094932745336
20281475 54 18412267203209895358
20645477 70 18337946792714739071
20871998 22 18199476467508334918
21501502 16 18266744567531519288
21501925 9 18412819209470569562
221490 88 18191592062540599659
23402539 116 17967805038335244430
23402655 69 18410568470666813445
23463225 33 18411983542158037174
23559900 14 18192420884555950842
2748010 2 18194675969787301220
53428517 54 18411136931052725646
581208 293 18411416233023735544
77492 1 17703791422543123009
8809292 202 18186808005922759291

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
6.79
1.69
0.77
3.02
0.01
-0.04
-1.85
0.01
-0.51
0.04
0.56
0.07
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.43

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
