70689178
  -OEChem-04252416533D

 25 26  0     0  0  0  0  0  0999 V2000
    3.9461   -3.0533   -0.5500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -0.3893    0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125    2.3799    0.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695   -2.1351    0.8821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -0.2143   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.7956    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -1.5145   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    0.5053    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -1.8049   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.7949   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.6294   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.8746   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    2.0883   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497    1.0646   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.0828   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -0.1445    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.3324   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    1.5398    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -1.2419    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.8107    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -2.3128   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.0371   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    2.6680   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    3.0507   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    1.2226   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  2 16  1  0  0  0  0
  3 18  3  0  0  0  0
  4 19  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  3  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70689178

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 -0.15
11 0.38
12 -0.15
13 -0.15
14 -0.15
15 -0.07
16 0.38
17 -0.07
18 0.48
19 0.48
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.56
4 -0.56
5 0.07
6 -0.15
7 -0.15
8 0.07
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0436A19A00000001

> <PUBCHEM_MMFF94_ENERGY>
30.1613

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18264200478282790232
10835480 77 18410566271886800405
10912923 1 17346313782884040015
11287383 113 18409729560348043312
11405975 8 18266740177742503673
12107183 9 17551238363113332881
12507560 40 18411136918041178005
12596602 18 17775015604311407755
12616971 3 17774993575481804902
12730499 353 18342461474000837002
13073987 5 18343587321919919825
13167823 11 18410008797773653031
13911882 115 18337681900548729426
13955234 65 18273209782224356986
14251732 16 18337109072143854641
14341114 176 18410580548320831081
14461889 52 18337104670023935810
146900 427 17704072936369686266
15196674 1 18410012109219565151
15880784 105 18412832369551266083
15961568 22 17748831838966775172
1768 85 17772462649527720393
17844677 252 18341337690753644693
20645477 70 18201157638098955558
21065198 57 18266177240642335677
21065199 12 18410292488810810349
21065201 7 18040995081836096513
221490 88 18340207375989440158
23402539 116 17894625964022552317
23559900 14 18266172821020650686
239999 70 18271246019897184390
312423 11 17631182900597914616
3545911 37 18413108381508761420
4073 2 18259708895372228339
4214541 1 18336547110439099717
5104073 3 18338234869039996033
542803 24 15841835555456363905
77779 3 18410855413041913629
90127 26 18335145236981378337
9709674 26 18261399953004139043

> <PUBCHEM_SHAPE_MULTIPOLES>
368.79
14.89
2.52
0.76
3.64
0.59
0.02
0.01
2.52
-1.08
-0.06
0.12
0
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.945

> <PUBCHEM_SHAPE_VOLUME>
199.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$