7333999
  -OEChem-04262407213D

 27 28  0     0  0  0  0  0  0999 V2000
   -2.7161    0.3332   -1.2173 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -2.0635   -0.0758 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    2.4591   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.5647    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.3923   -0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -1.5920    0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.5111    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.2303   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.2246    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.6703    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.9618    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -1.0191   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.3994    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -0.2166   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    1.0325   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.1276    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629   -0.7075   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    2.3109    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.6071    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    0.5536    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    0.6853   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.7684    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    2.1217   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -0.4249    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    0.0766   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -1.5690   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345   -1.0231   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7333999

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.01
11 0.62
12 0.5
13 -0.15
14 -0.14
15 0.3
16 -0.15
17 0.18
18 0.15
19 0.37
2 -0.38
20 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
006FE86F00000001

> <PUBCHEM_MMFF94_ENERGY>
48.3938

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408603669104884246
11615757 297 18341895177735090131
11806522 49 18412543206192399685
12032990 46 18265339417456823570
12236239 1 17917712405439301033
12500047 106 16008746944102094097
13140716 1 18122343747082778184
13675066 3 12031784764505280579
13690532 89 18411417280716395218
13760787 5 18409455764714712043
13862211 1 18337951174209329506
14251717 144 18410572898524738254
14576447 43 18201431536489456039
15196674 1 18410575050324569480
15219456 202 18113337500972828589
15536298 74 18343303656594076010
16945 1 18410014346971457352
17862501 102 18060136518260609451
1813 80 18129392505547965078
18186145 218 18413112748915352204
18222031 100 18340481154501145202
19422 9 17988928864291546701
200 152 18343861122079982101
20279233 1 17675926503855816921
20645477 70 18408317761627258102
21267235 1 18340213998897881126
221490 88 18335426823616935971
22646028 1 18131631175377587503
22646028 28 18131348605384767551
23402539 116 18198901414331785550
23402655 69 18412542098497214293
23557571 272 16950849210607757561
23559900 14 16732984206535750034
23596394 208 17967805025033773607
2748010 2 17977675525948097960
2871803 45 18187361000183880799
3286 77 18409448072391576333
34797466 226 15864655919327953654
474 4 17843391036829276208
5104073 3 18412266099260824489
602551 16 15338825517294101847
69090 78 18411981385815663042
77492 1 17846785117749671105

> <PUBCHEM_SHAPE_MULTIPOLES>
335.85
9.46
1.87
0.97
2.37
0.06
-0.04
-2.68
1.41
-2.31
0.07
1.15
0
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.886

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$