314836
  -OEChem-04252400093D

 26 28  0     0  0  0  0  0  0999 V2000
    0.6293   -1.6782    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.4098    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -1.7699   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -1.0185    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -1.0236   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -0.3796    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.4796   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.0116    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -0.0418   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.3461    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    1.3108   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.6428   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    1.6795    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    0.6104   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -0.6913   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446    0.6984    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -2.5269    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    2.1506    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    2.0820   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    2.6765   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    2.7295    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449    0.8182   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -1.5324   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958    0.9626    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -1.4302    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
314836

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
9
5
10
2
6
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.3
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 -0.15
17 0.16
18 0.27
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.71
4 -0.62
5 -0.62
6 0.13
7 0.46
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 4 acceptor
1 5 acceptor
3 1 2 6 cation
3 2 3 7 cation
5 1 2 3 6 7 rings
6 4 8 10 12 14 15 rings
6 5 9 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0004CDD400000001

> <PUBCHEM_MMFF94_ENERGY>
34.515

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.345

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261107444673104965
12107183 9 17688305690218653536
12403259 415 18410849962581196041
12596602 18 15936415567026359064
12916748 109 18411425007183089281
13081056 2 18410856555350369932
13167823 11 18410570690922545826
13214271 11 18335421279547022583
13533116 47 13973693780934411718
14251764 18 18260542338898951336
14252887 29 12829484818876371736
15196674 1 18410856559640088389
17834072 33 18342173388278225551
18186145 218 18334289851494952636
200 152 17989485221449063209
20300324 65 18202280321249087101
20645477 56 18410575114743706764
20645477 70 17917718950911886758
21267235 1 18410582785544936258
212847 35 18409730664671810784
21652331 79 18408321085969024221
22854114 59 18187083949002392573
23402539 116 18272927237030318477
23402655 69 18201718448699499940
23559900 14 18272371915392924022
245318 6 16882461923522588220
2916195 48 18201429324750311648
3004659 81 18335425622128509822
335352 9 18410856547720414598
351380 180 18410572894261659840
3545911 37 18411140237955939036
4047638 21 18411139143372164338
4214541 1 18410855460233799745
42788 4 18410856559639796070
474 4 17894634794000806028
474229 33 18411138073894178799
495365 180 17346025771389098368
4990 188 18060144227900875414
5104073 3 18409166605972951002
542803 24 17603588534126076172
633830 44 18410007723857736542
6430166 295 18410571782128711856
69090 78 18341610447052168198
7495541 125 17274817025427963955
77779 3 18410856563940038116
90127 26 18334306357101841448
9709674 26 18412552015329235614

> <PUBCHEM_SHAPE_MULTIPOLES>
324.95
11.62
1.69
0.59
0.26
0.1
0
3.1
0
-0.03
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.918

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$