6223
  -OEChem-04242418533D

 35 38  0     1  0  0  0  0  0999 V2000
   -0.5156    1.2071    2.0589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.2472    2.0281 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -2.4379   -1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -2.2052   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    2.9195   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -2.7746    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.0340   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    0.7337   -0.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    1.2953    0.2688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5926   -0.1599   -0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0693    2.1720   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -0.5420    0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1583    1.1497   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.0403   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    1.7559   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.3882   -0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2059   -1.6180   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.2738    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -1.1150    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.9277   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.1277    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.1729   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    2.9492    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    2.6597   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -1.7629    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -1.8912   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905   -1.2978    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    2.2080    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -1.9619    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    1.9189   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    0.8382   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692    0.1783   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    0.2932    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -2.6407   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -3.4482    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6223

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.44
11 0.14
12 0.59
13 -0.28
14 0.57
15 0.57
16 0.42
17 0.28
18 -0.15
19 -0.29
2 -0.23
20 0.3
21 -0.15
28 0.15
29 0.15
3 -0.68
33 0.15
34 0.4
35 0.4
4 -0.57
5 -0.57
6 -0.68
7 -0.66
8 -0.66
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
5 7 9 10 11 13 rings
6 10 13 16 18 19 21 rings
8 1 2 7 8 9 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000184F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.4003

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335695044319016912
10967382 1 18339357444726430116
1100329 8 17112406715601262539
11132069 177 18342733048951284442
11578080 2 17701237347638141633
11680986 33 18341614755162796574
12382932 28 18342741819005704818
12423570 1 13010193489154859897
12553582 1 18191886693059783358
12730499 353 17323792267439219493
13027679 85 18131069389502994929
13140716 1 18411423920735737651
13224815 77 18409176515042757268
14223421 5 18413112757916938198
14787075 74 16983207992010275440
14790565 3 16965776412126439557
15196674 1 18410852183585047230
16945 1 18341057401235315628
18981168 100 9655002291743920022
19591789 44 16244075726758615516
200 152 17775556524965896420
21267235 1 18339087081067900166
22802520 49 18337664308594663389
2306618 200 18342741788603395401
2334 1 18339928215593998182
23402539 116 18337094697368486613
23419403 2 15550461791625249431
23559900 14 18337663145075023792
2748010 2 18268719303157222484
427121 178 15764766301772973699
4340502 62 17914636964200979361
5104073 3 18410851084052516160
69090 78 18337100168729527437
81228 2 18113627763447709441
8809292 202 18334011683405708834
9709674 26 18340483353297242406

> <PUBCHEM_SHAPE_MULTIPOLES>
406.43
6.14
2.72
1.34
3.25
0.37
-0.75
1.47
0.3
-0.75
0.45
-0.93
-0.25
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.605

> <PUBCHEM_SHAPE_VOLUME>
228.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$