59961835
  -OEChem-12282221243D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.6875    1.2604   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.0668    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.0578    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.0395   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -0.3921   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    3.0577    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    0.0707   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -2.7362    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    2.0830   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -3.0055    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -2.6560    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -3.0051   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -0.9541   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.5233   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -0.9541    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    3.3503   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.6260    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    3.3501    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -2.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    0.3705   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  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>
59961835

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 0.14
12 -0.15
13 -0.15
14 0.15
15 0.15
25 0.15
26 0.15
4 -0.14
5 0.17
6 0.17
7 -0.15
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 2 3 7 8 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>
0392F1EB00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4314

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855507378102790
11206711 2 18193561068922367308
12032990 46 18410018732011877163
12382932 28 18339920519212960018
12423570 1 7846736706901720036
12524768 44 18342744009059328102
13140716 1 17978511158884957625
14648413 74 18048033261987309009
16945 1 18410575106180139396
17990270 104 18121497122538273890
193761 8 17762337315787533767
20510252 161 18199464372769594848
20511035 2 17913487110643827957
20588541 1 18412547625719164898
20871998 184 18200871755984411862
21501502 16 18266744567388880072
2334 1 18050567648979029538
23402539 116 18271230651939417575
23419403 2 16114503555797917055
23463225 33 18409167714227551690
23552423 10 17976821213723435447
23559900 14 18342459215222514332
241688 4 18410572911546849016
2748010 2 18338233739505853045
5084963 1 17986385594722083946
528886 8 18339637940392808810
53812653 166 18198902706953366136
7364860 26 17981045528733835993
81228 2 18338524027734375728

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.07
2.73
0.61
0.26
1.06
0
-1.16
0
0.26
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.679

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$