6537419
  -OEChem-04252403393D

 34 36  0     0  0  0  0  0  0999 V2000
    1.6298    2.0744    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -1.8814   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    0.6302   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    0.7151   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.1016   -0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.1204   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.6653    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.5212   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    1.0758    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -0.8931   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    1.2702    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -1.1589   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -0.5321    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -0.4759    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.6398    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -0.5619   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.1276   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -1.2031    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    0.0313   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -1.2397    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.6150    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    1.6308   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    2.1932    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -2.0822   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    0.5971   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -0.9468    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    1.0804    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -1.0290   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -1.6812    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -1.7439    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   -0.7103    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    2.2148   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    2.3197   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8855    1.1948   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 26  1  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 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6537419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
20
12
21
5
14
7
16
19
9
6
8
15
3
2
4
18
10
11
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 0.01
14 -0.05
15 -0.15
16 -0.15
17 0.54
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 13 17 18 19 20 21 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0063C0CB00000001

> <PUBCHEM_MMFF94_ENERGY>
66.7141

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16056885723313403554
11545043 162 17968100866992399529
11796584 16 17821450140937430386
12107183 9 15262880947688925402
12166972 35 16773790428838067105
12236239 1 16271929311427842342
12403259 415 18334580173845849697
12596602 18 15841546392377345722
12616971 3 16773808029888060129
13402501 40 18408600349185199197
14386348 63 18335143098045408242
14573314 32 18113337496577628034
15788980 27 18408604785749077342
17138139 8 16198428084767301271
17844677 252 17676778663885217061
19489759 90 17749107811984175603
200 152 17561363976479137513
20511986 3 16415469420283051777
20645477 70 18130787815873924846
20681677 155 16588025718663507329
21033648 29 18337379530503298384
21033650 10 16444483260682590342
21054139 6 15841544184822094063
21065201 7 17749106737936273451
21641784 216 18268733678820067940
23402539 116 17385439938360217815
23557571 272 17967540051310682975
23559900 14 18040715861500918940
26918003 58 18342746233831204290
29717793 49 16415202252159155676
34797466 226 17604445075749787718
4072396 5 18341880871716212906
5104073 3 18200316503287508362
5283173 99 18335699378157855101
5385378 56 17459467750372459403
542803 24 15285358422550227627
59755656 215 17894629210569954978
602551 16 17458348588588984370
67856867 119 15410602744113983776
7495541 125 17967537921439660972

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
14.88
1.54
1.35
1.57
0.13
-0.02
1.94
0.46
1.05
-0.19
0.28
-0.19
2.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.415

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$