588471
  -OEChem-12282222173D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.5267   -1.8825    0.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.1023   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -0.5589   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    0.1703   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.4805    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -0.5416    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.9407   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.5700   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.1217    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.1833    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.5489    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    2.2696   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    1.5750    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.5905   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.9660   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    1.1760    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.4105    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -2.5352   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    2.1575   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    0.4380   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    2.0378   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.3813    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -0.3374    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -3.6262    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    3.3515   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    2.1129    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 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>
588471

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 -0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
6 0.31
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 3 4 6 7 11 rings
6 4 6 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>
0008FAB700000002

> <PUBCHEM_MMFF94_ENERGY>
34.1543

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411420634964566600
12382932 28 18409733962568124544
12423570 1 8016382490365740198
13024252 1 14346061036451668639
13140716 1 18049734206580856779
13380535 76 18411133597962931702
14420673 8 18192419781192955330
14614273 12 18261104137010171573
14648413 74 17689154504747987585
15669948 3 18337105795584772662
15775835 57 18409448077087392336
16945 1 18336839657582848247
17846911 113 18411976962062664760
193761 8 18265899042852642527
20510252 161 18342461481978946088
20871998 184 18270405030281220302
21501502 16 18268702827341142227
21524375 3 18270954657451603166
2334 1 17761782062520963053
23388829 49 16687093112211536324
23402539 116 18198894993271451263
23552423 10 17830464881948449071
23559900 14 18271538520476281342
257057 1 17404292392252789270
2748010 2 18191882123483502047
305870 269 18263640663159193626
3071541 12 17908708328103661774
3071541 236 18260261988249221395
43471831 8 18334293145651083338
5255222 1 17469331326839426061
53812653 166 18343021068894022145
5706482 22 18339065034763113762
6333449 129 18412823620322789692
7097593 13 18116128049200440754
7364860 26 17909266879926364446
81228 2 18266746972254392586
90316 7 17968921072708132460

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.87
2.58
0.72
4.51
0.9
0.01
-2.93
-0.86
-0.91
-0.01
0.17
-0.04
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.73

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$