10707668
  -OEChem-04232419313D

 36 38  0     0  0  0  0  0  0999 V2000
    1.6626   -2.5163   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    2.7815    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.2649    0.4717 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.5584   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.5326    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.8248    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.8374    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -1.3000    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    0.0191   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    0.7942    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    1.5671    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    0.4748   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.1402   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -1.3807    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    0.5663   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -0.9545    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398   -1.2535   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    1.5149   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -0.5634   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829    0.8180   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    1.6609    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -2.2371    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.3825    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    0.7483   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962   -0.3521   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.5648   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -2.1396    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    1.3210   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.3873    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -2.3306   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.5918    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.1040   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.3528   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    1.4057    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332    1.9656   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519    2.5205    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  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
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10707668

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.14
11 0.47
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
22 0.4
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
4 0.09
5 0.11
6 0.09
7 0.1
8 0.47
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 cation
1 3 donor
6 4 5 6 8 10 11 rings
6 4 6 17 18 19 20 rings
6 7 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A362D400000001

> <PUBCHEM_MMFF94_ENERGY>
69.4837

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834675998857509366
106641 1 8502364508888095198
10693767 8 17916869011291687614
11471102 20 18413388752351725506
11578080 2 13552912991429444068
11595378 159 15502641681580762485
12236239 1 17131835373694868035
12403259 415 18337675346386035048
12730499 353 18334017177064993811
12788726 201 17560241302330163617
12916748 109 16225767389282292854
13402501 40 18333448746590566149
14341114 176 18335425664402884445
15183329 4 18342738481942787801
15196674 1 18409449223426915643
15475509 35 13398358898457320334
1601671 61 18335419080075549372
17857418 61 9079108956603329121
18222031 100 14261632837311211794
200 152 17917992784830151235
20645477 56 18040433279203484631
20645477 70 18272090474543823894
21033648 29 18335697303450781088
21267235 1 18341905073835891582
21279426 13 18337671889079819036
21637258 2 15267075692592356748
21709351 56 18341609377763476343
22079108 93 12685101409897721348
221357 26 18412820270570500637
22224240 67 7997678784476327652
22289505 5 18413107247415823276
23402539 116 17531242898085628759
23402655 69 18342173375699363151
23559900 14 18410288151147295929
2871803 45 18411984633375064420
29717793 49 17417817214471718948
3004659 81 18186802440468063106
3060560 45 18202283611073113222
335352 9 18411419510321432382
3545911 37 18334013895983753343
4072396 5 18337941334465284266
4073 2 18040722510116049091
4340502 62 16660359286537118586
5104073 3 18187362151446126619
542803 24 15285357327486684415
58260988 393 14923935730928764428
59755656 215 18335984185859661509
633830 44 18114454681800661231
8272917 22 18272652294846967431

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
13.95
2.04
0.86
9.7
0.32
0.05
3.64
2.23
-0.88
-0.32
0.46
0.02
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.01

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$