14038588
  -OEChem-10062318503D

 84 88  0     1  0  0  0  0  0999 V2000
    1.5402   -2.0730   -0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.8213   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263   -1.7839   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108   -1.0925    1.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.1686   -0.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1978    1.3340    0.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7481   -0.3201    0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1445    0.2970   -0.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2730   -0.6596   -0.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5626    0.7398    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1726    0.4295    0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643    2.6302    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    2.1338    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.3545   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.1351    0.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4486    2.2785    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.8673    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    1.5061   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    1.2183    1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.3539   -0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953   -2.0460    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    0.1911    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -0.8154   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -2.2105    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -1.3154    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -1.1607   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    1.0373   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    0.8565   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    0.7414    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -1.3392   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973   -0.2277   -0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2872   -0.6722    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    0.4745    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358   -1.8732    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8103    0.3334    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.3283    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    3.4845    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.9218   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1000    2.8831   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    2.5576    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    2.5822    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    2.0848   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    1.5116   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    2.5160   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2201    1.1923    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.0846    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -2.2403    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2508    0.8433   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    0.6631   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    2.1265   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309    0.6490   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    1.9460   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264    0.4927   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    1.8259    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.5272    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692    0.2830    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -2.3547   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -1.1436   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.1731   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.3254    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    0.8249    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    0.1569    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839   -1.6932    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378   -2.0793    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 65  1  0  0  0  0
  2 20  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  2  0  0  0  0
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  4 84  1  0  0  0  0
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 21 57  1  0  0  0  0
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 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 58  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
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 34 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14038588

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
15 0.28
2 -0.56
20 0.28
22 0.06
24 0.06
25 0.45
3 -0.57
31 0.28
32 0.28
4 -0.68
65 0.4
84 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
3 22 28 29 hydrophobe
3 32 33 34 hydrophobe
5 2 20 26 30 31 rings
5 6 8 10 12 16 rings
6 5 6 7 8 14 15 rings
6 5 7 9 11 13 17 rings
6 9 11 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00D6363C00000001

> <PUBCHEM_MMFF94_ENERGY>
179.1058

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.059

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059851784047111122
10670039 82 12324230642874647406
11135926 11 18187641359076126187
11488393 25 13552289443276288456
11578080 2 16198729445068149098
11646440 116 17703793621835371968
11719270 70 18413108351238827406
11963148 33 18408880733067020162
11991303 11 13334750049607751696
12166972 35 17603309267089772812
12236239 1 17894915139263896420
12422481 6 17846504737578041375
12516196 113 17632579352878363793
13402501 40 18412269436535101063
13782708 43 18187366540565105155
13811026 1 18342454846244248846
13862211 1 18409450288568106122
13914758 101 16371000767804015389
14251752 14 17894345558260804269
14251764 18 18408324410595022972
14347332 77 17385996239862539988
14840074 17 15123788496485338432
14849402 71 18129941316459414584
14856354 85 18041003960087787975
15131766 46 14547580662432518450
15183329 4 18186804672985724930
15849732 13 16774077371276347205
15927050 60 17695346271831830660
16728300 4 17971172761090292050
17349148 13 18334583408779097828
17857418 61 18335141989943709531
17980427 23 12247673894278883041
1979834 28 17489597753307706214
20028762 73 18201441406156147007
21033648 29 17060046009060057675
21130935 74 17846504703229488839
21267235 1 18342186565295866535
22122407 14 12751230458677172538
22149856 69 17987818344552075187
23522609 53 18119000007363295757
23559900 14 18339640139933405873
23569914 152 13266837545871814987
23569943 247 17967808297936381067
24771293 8 17917708020093550096
3004659 81 18334022696429850004
3178227 256 18340496633399334267
335352 9 18412547617662032677
3383291 50 18411420635302930635
3411729 13 17986948756031645904
350125 39 18411985775277553405
3680242 22 18409170978682635642
394071 54 15769774684938599464
4073 2 17897732195829289848
4093350 32 15841558448946488934
4098825 35 16950559956664585093
4112364 45 14404892669765252466
4258327 124 12319161979932361154
4340502 62 14764630811422069260
439807 62 18113902688831246619
5104073 3 18270969054256034545
59755656 215 18409167675530830159
59755656 520 15864075381926171163
6081469 158 18040430015223557951
6086070 43 18263624269844297773

> <PUBCHEM_SHAPE_MULTIPOLES>
676.23
18.43
2.42
1.55
4.98
0.14
-0.11
-7.48
4.44
-0.79
0.17
1.03
0.16
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.995

> <PUBCHEM_SHAPE_VOLUME>
378.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
