68001929
  -OEChem-04192420503D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.7654   -0.1173    1.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.3680   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    2.0856   -0.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -1.7135   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    2.4852    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -0.1459    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.3496    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.7488   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.3053    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.4074   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4484   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -1.4323    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.3858   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -0.5398   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -0.5251   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    0.2888    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815   -1.5330   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -0.7191    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -1.6300   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    3.3507   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    2.8226    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.7974   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.5547   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -2.1276    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    2.3716   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -2.3574    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.4621   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025    0.9918    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -2.2422   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -0.7947    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -2.4147   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -2.4972    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -1.8275   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68001929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.2
10 -0.15
11 0.09
12 -0.18
13 -0.15
14 0.03
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.37
34 0.37
4 -0.8
5 0.1
6 0.51
7 0.1
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
040DA08900000001

> <PUBCHEM_MMFF94_ENERGY>
71.1945

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17774430724154687927
11045515 52 18187645773617133405
11046707 91 18201996616773075033
11089746 13 11458427968134856878
11128504 68 18260832613567364724
11806522 49 18335702719837193960
12166972 35 17530972367291801964
12236239 1 18343588433994578993
12507557 5 10879986974220790983
12553582 1 18339630201209745099
12592606 108 18343017831617796287
12596602 18 17203608233203163787
12633257 1 14405178504191699039
12670546 177 17385725811309411095
13103583 49 17561091315044311307
13288520 33 18342177756750575853
13583140 156 15338836404999280081
13740256 8 18413109493688850897
13862211 1 18333730191866535194
14251764 18 11455882573099524723
14251764 38 13334746734056672095
14350574 20 18041283248682999865
14466204 15 9079119951086896535
14576447 43 18335697239263596114
14739800 52 12252459024807106148
14767858 380 18260559952291080164
15188451 53 15841257264734155015
15537594 2 18411982447089504979
15880784 105 17704070746010393611
17349148 13 17968095287845803552
17780758 139 17561365063290486449
1813 80 18343311370244953533
18222031 100 18201140131764498191
19489759 90 12684813312007489535
19784866 140 18333729109007099835
19784866 9 10015867578489445284
200 152 18407762521081980920
20157964 124 9799150534689991339
20291156 8 18412820292240268857
20871999 31 18187356598238164845
21054139 6 18261108544184914530
21150785 3 18410023135207710094
21267235 1 18409738352051165659
21403212 168 10951778434472725037
21637258 2 17632286883012196247
221357 26 18259697913520426407
221490 88 18189621729445610355
22393880 68 18114451271617837924
22950370 63 18343022189975178315
23379529 103 18269838786278319831
23402539 116 18408886200469567384
23402655 69 18115302263648008285
235170 7 16370718206464751447
23522609 53 18124629498080675416
23559900 14 17968660548238740617
2767999 5 10737283562768801231
2838139 119 12973600057980411830
2871803 45 18114177536150939592
314194 84 18410295813142020762
33382 64 17060067991267323830
351380 3 18413669119248148231
3737641 26 18059020458076882646
441001 317 12324240564259241095
46194498 28 16950847028352778933
465052 167 18271529818493153423
5104073 3 17488750124558681795
5207 217 17967821582754957956
559249 180 18273494564446756399
602551 16 17060330859670189614
7495541 125 17632571661230253328
7970288 3 18342733044346003535

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
13.1
2.02
1.1
2.34
0.62
-0.05
-7.36
-2.64
-0.15
-0.06
-0.59
-0.26
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.117

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$