70214505
  -OEChem-04252408093D

 33 36  0     0  0  0  0  0  0999 V2000
    0.3016    1.8178   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    1.8175   -0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -0.6327   -1.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -0.4104    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.1912   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    0.8410   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    1.2666   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -1.0816   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.7941   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -1.5283    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    1.0255    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.1551    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -0.4236    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -0.2733   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.3639    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -0.0993    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.8834   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.2222    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -0.0061   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    0.4833    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    0.3691    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -2.1266    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    2.7943   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -2.5073    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    1.9998   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.3415    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -2.2244    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371    0.0003    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.1676   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    0.3148    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.0886   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624    0.7745    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580    0.5710   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  3  0  0  0
  6 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70214505

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 -0.15
13 -0.15
14 0.31
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 -0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
4 0.03
5 -0.01
6 0.12
7 0.62
8 -0.18
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
5 2 4 5 6 7 rings
6 12 14 18 19 20 21 rings
6 3 9 12 13 14 17 rings
6 4 6 10 11 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
042F636900000001

> <PUBCHEM_MMFF94_ENERGY>
75.0834

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.643

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17095520751599221892
10366900 7 16370996434683082473
10369192 42 16012148970876544716
10688039 33 17894631422457163148
11045977 3 17240767306874516289
11089746 13 17775282790005575952
11545043 162 16588030130106694561
12107183 9 17268083345636790834
12166972 35 18272365425655089977
12236239 1 18060135444518856855
12507557 5 18409453609253182833
12596602 18 18201718491601927858
12670546 56 17989481931382996752
128620 24 9655580711905803962
13533116 47 15410343148228413886
13675066 3 17676206896363612294
13760787 5 18408882953853970020
13782708 43 17022621991778078467
14294032 229 16988004882987435569
14341114 176 17749115490852918193
14386348 63 17385724690254407466
14739800 52 16987422304379357128
15527383 91 18407760339539359148
15788980 27 18040714774858446667
15961568 22 15841256147641784026
16988056 13 14459568767617464121
17844677 252 16081374046202705140
17980427 23 16988840613880483905
1813 80 18335995168544763988
18785283 64 17169564114649104892
19489759 90 15985104111125911211
200 152 18343858922523937717
20511986 3 17917695903599976024
20567600 75 17603582998034771815
20645477 70 18261667095986394514
21033648 144 18268698575413320332
21033648 29 17749372789601385253
21033650 10 16700646482946759768
21267235 1 18334577889989098778
21279426 13 17751632156973073766
21641784 216 17823152154962192804
21792961 116 17531239510400859070
2297311 6 15719396105293028367
23175994 123 17822010904187696533
23184049 59 18409732867599500726
23402539 116 16128371567183863993
23557571 272 14979965769579876427
23559900 14 15430323563590673495
26918003 58 18040437697922894777
2838139 119 18339353060399180389
300161 21 17846492643271914650
3004659 81 16773524270274052446
345986 75 18197486343067084466
34797466 226 15267062613931851296
474 4 18342460356597488759
5104073 3 18337665447029938522
542803 24 17989488523920386626
573450 72 17489582380997287070
57724786 102 18114188582823286141
7495541 125 15719397252270556812
9971528 1 18060426781241398942

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
13.56
1.4
1.23
0.47
0.26
0.03
0.6
2.89
1.47
-0.14
-1.66
-0.09
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.235

> <PUBCHEM_SHAPE_VOLUME>
217.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$