6490494
  -OEChem-04192417143D

 27 30  0     0  0  0  0  0  0999 V2000
    1.9857    2.3893   -0.0473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -1.9513   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.4185    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    1.2605    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    0.7883    1.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    0.6243   -0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.2884   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -1.6468    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.2034   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.6698   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -1.6131   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.2423    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -2.1049    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.8490   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.1522    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.7666   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    2.4224   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    0.6665   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.6993    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -3.4315    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -3.1639    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    1.8559   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -1.4816    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    3.3551   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    0.8561    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.6213   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    0.6942    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6490494

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.04
11 0.62
12 0.23
13 -0.15
14 -0.11
15 -0.15
16 -0.2
17 0.23
18 0.08
19 0.04
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.27
26 0.15
27 0.15
3 -0.55
4 -0.57
5 0.03
6 -0.57
7 0.03
8 0.12
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0063097E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.3214

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689997830067044366
10608611 8 18408321103058767892
10967382 1 18410573968398999292
11471102 20 18410854335158005644
12236239 1 17846214428623962933
12390115 104 18051710016276366348
12403259 226 18044652001480319566
12403259 415 18113900416777644957
12403260 363 18338787906277469249
12644460 14 18261111833744358570
13140716 1 18408884057550094178
13583140 156 16733247015621606193
14790565 3 18046071729334310484
14897335 6 18411697707583831710
15196674 1 18410574015221717855
15342168 16 18261677076968054125
15475509 35 16660642895579812970
15475509 8 17556045510145133230
15536298 74 18342176656991008822
16945 1 18338233743806237870
18186145 218 18342177739090639460
204376 136 18409169934868055533
20645477 70 18338794520368901711
21033648 29 17894899711958037133
21033650 10 16127556820382854384
21267235 1 18339932502161393390
21501502 16 18339636840902461822
21524375 3 18413105082425148038
21639500 275 18339349808179833701
22094290 62 18410291411053535322
22854114 111 18408887312850240268
23184049 59 18335422339686656244
23227448 37 18410290354423087087
2334 1 18266177416904760702
23558518 356 17828199132086248282
23559900 14 18272370893506646894
25 1 18411136952675157764
2748010 2 18337399334861192078
335352 9 18410573981684724286
350125 39 18049729816728952880
3545911 37 18410295838985599348
474 4 18411417323518349209
49207404 50 18188226388933696651
5104073 3 18408884065939595274
602551 16 16081667658825475353
6333272 397 18410012126214701177
633830 44 18130234748545078573
69090 78 18410570682638332543
7364860 26 18412827950135237766
7832392 63 18339922718578905340
8272917 22 18270123405238909213
9709674 26 18411141363280192359
9981440 41 17906724057972276936
9999458 23 18187930543086441294

> <PUBCHEM_SHAPE_MULTIPOLES>
369.07
8.73
2.59
0.76
5.97
0.29
0
-3.78
0.2
-2.32
0
0.59
-0.12
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.753

> <PUBCHEM_SHAPE_VOLUME>
196.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$