17096
  -OEChem-12282221243D

 26 27  0     0  0  0  0  0  0999 V2000
    0.4378    1.6298   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -1.1459    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.5310    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.3747    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.8787   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -2.6391   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.2838    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.0023    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    1.4891   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    1.8882   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -0.6472    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -3.0573   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -3.0204   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -3.0583    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -2.3703    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -1.6217    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.6152   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.2917    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    2.5752   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    2.9413   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    1.7317    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.7284   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.2317    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.14
12 -0.15
13 -0.15
17 0.15
2 -0.14
21 0.15
25 0.15
26 0.15
4 -0.14
5 0.31
6 0.17
7 0.14
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 5 6 rings
6 3 5 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000042C800000001

> <PUBCHEM_MMFF94_ENERGY>
44.2745

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163294759328469
10967382 1 18338517559344647207
11132069 177 18411129225723011360
11471102 20 18410569591959161125
12524768 44 18335703776282837855
13140716 1 18410856559676758768
13380535 76 18267300018419040850
13897977 150 18410008844997038373
14325111 11 18410575114786171073
15219456 202 18408040723615345705
15536298 74 18343584057982034340
15775835 57 18271533103515211609
16945 1 18266740186211027749
17844478 74 18041009431648997033
17990270 104 18267021652613907427
193761 8 14447405866615773125
20201158 50 18337670806795643271
20588541 1 18264774255078254182
20645476 183 17823996729909672134
20645477 70 18413102849643710055
21501502 16 18411136956600833921
2334 1 18338516459954436164
23402655 69 18341600517863110365
23463225 33 18335699416859325482
23552423 10 18408886209228287511
23559900 14 18270688559365492286
241688 4 17330274970261757330
2748010 2 18409731806536707372
5084963 1 18202283610561156682
528886 8 18411132571433924139
53812653 166 18341608153481285162
54173680 148 17760649570008444450
63268167 104 18341899622820636809
7364860 26 18341894035258198966
8809292 202 18259992573736012843

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.66
2.32
0.61
0.54
0.49
0
-0.7
0
-0.9
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.925

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$