10754287
  -OEChem-04182421243D

 29 31  0     0  0  0  0  0  0999 V2000
   -1.6958    2.4927   -0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -1.0599    0.0029 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4396    1.1129    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.7248    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.8750   -0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -0.0580    0.0281 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3448    0.6341    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.6525   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.1337   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -0.1341    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.8414    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.5706   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -1.7452   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.2556    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -1.5479   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.2570   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.2622    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -0.5095   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -0.5148    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868   -0.6385    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    2.6619    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.8603    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.7587   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026   -2.4269   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -0.1579   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -0.1672    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719   -0.6058   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -0.6152    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548   -0.8351    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
10754287

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.09
11 -0.15
12 0.63
13 -0.15
14 0.13
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
4 -0.55
5 -0.63
6 0.91
7 0.12
8 0.18
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 acceptor
6 10 16 17 18 19 20 rings
6 4 5 7 8 9 12 rings
6 7 8 11 13 14 15 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>
00A418EF00000001

> <PUBCHEM_MMFF94_ENERGY>
65.966

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041835229738788536
10090160 65 18333448755159641966
10366900 7 18412543223462063666
11287383 113 16950286242804417812
11796584 16 16660357069648464659
12107183 9 16839969818981649635
12236239 1 17775568650027798971
12553582 1 18341601625257764503
12596602 18 16988560238436175483
13140716 1 18195249046888400234
13533116 47 17531518794643569250
13544653 18 18335706022587579125
13685833 64 18334299799161696579
13760787 5 18410577318209824229
13862211 1 18411415111884680182
1420 363 18334018284992274754
14251764 18 18343308059552928041
14386348 63 18113059346106129787
14787075 74 18342457058394687712
15196674 1 18338797806250913504
15527383 91 18272936033524416705
15788980 27 15646774491817743107
17357779 13 18261662723672517645
17492 89 18194117404911801042
17834072 33 17418372523345952626
1813 80 18270978881114892301
19489759 90 16081084874866022143
200 152 18341609313407349933
20645477 70 18335977567326322342
21236236 1 18339924814444441609
21267235 1 18411426102479059462
21641784 216 18115324301389410340
23175994 123 18186523224485777853
23402539 116 18413105052666273663
23536379 177 15769782346944055030
23559900 14 17676205796693800529
23569914 152 17116330889807195343
26918003 58 18040719177579739931
2871803 45 18334293141471699130
34797466 226 16370739127266222758
4340502 62 16877657972531140754
4463277 17 18412545405506026409
474229 33 18409730668655658682
5104073 3 18267018363201521144
5283173 99 17749659684958828893
542803 24 16917351445657207259
59755656 520 9439402420146045137
602551 16 15194992903574696127
7495541 125 17023192676988314981

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
12.28
1.65
0.91
2.8
0.61
0.02
-2.88
0.25
0.75
-0.04
-1.34
-0.12
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.043

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$