68538764
  -OEChem-04192417143D

 34 35  0     0  0  0  0  0  0999 V2000
    0.7809   -2.2387   -0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    0.6707   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.0349    0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.9127    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    0.1965    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    0.2669   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.0203   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.1213    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    1.4376    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.8854   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -1.7849    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    1.5522    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.7455   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    1.5969    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -0.7262   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.5148   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    1.8250    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -0.4729   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654    0.8123   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.5919   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    0.8744    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    2.2888    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.8743   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -2.7595    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.9551    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -1.3424    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    2.3514    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717   -1.7516   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    2.5660    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -1.5761   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.8256    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -1.2606   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254    1.0246    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -0.1780   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  2  3  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68538764

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.15
21 0.37
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.12
5 0.12
6 0.03
7 -0.18
8 0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 donor
1 3 donor
6 5 9 10 14 15 16 rings
6 6 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0415D18C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1448

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18407762534104026228
10595046 47 18343579638318294623
106641 1 16588314912218753009
10730089 173 18272369763318766625
11089746 13 18410006659174987968
12107183 9 17621039755291379305
12236239 1 17561082492659420991
12596602 18 14273462478456352492
12633257 1 16805605905746629950
12730499 353 18411144618812544747
12916748 109 18408325475451630201
13167372 99 18341895138922512344
13288520 33 9439403532357438643
13402501 40 18411417315013265316
13533116 47 17895748505217887050
13668630 136 16415204498474349212
13740256 8 9439399133783445827
13785724 45 17762615088967679146
14251764 18 18261106375294560114
14528608 73 18342172271829373727
14933364 13 18342178864657095821
15183329 4 18131635556086110392
15196674 1 18412543197797988169
15778101 99 18271811181922052913
200 152 17275387603185131170
20281389 69 17967809453651678852
20645477 56 18187365445395975867
20645477 70 18060143094488880638
21033648 29 18270392914642552992
221357 26 18202843244742179944
22224240 67 13912324616275703592
23402539 116 18272365386567432405
23402655 69 18202280290488055382
23536379 177 18131632266067211119
23559900 14 18341608256592408680
23622692 88 16081090393741060374
2838139 119 18411695499918160501
2916195 48 18410570695291216833
29717793 49 16343713127566592644
3004659 81 18410295766736182798
314173 85 11672065263613481867
335352 9 18411702085157800534
34797466 226 17775571944299325021
351380 180 18413387644070925460
351380 3 11312056538959111485
3545911 37 18408604777232813830
4073 2 18114748234911470770
4214541 1 18413670223017690053
4325135 7 18343016718819930863
465052 167 11314307235567432568
474 4 18260268555607462901
495365 180 17417800790965133106
5104073 3 18115593634946437139
542803 24 18411134740392434485
54446538 1 18413105073978086469
59682541 35 18188220875124181665
59755656 215 18341619183463898550
59755656 520 18113613503966493219
8272917 22 18271808973939792798
9996256 80 18413387653072440175

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
15.41
1.85
0.77
2.91
0.06
-0.11
-6.28
1.61
-0.39
-0.27
-0.2
0.18
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.316

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$