9287
  -OEChem-06192615443D

 27 28  0     1  0  0  0  0  0999 V2000
   -0.8989    2.0277    0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -1.2610    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.2046    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.4588    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -0.5792   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6433   -0.1796    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    0.8271   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    1.8153    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.6447   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.5213    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.5580   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -1.8055   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.7802   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.4468    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -1.1126    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.2638   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.6496    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    2.9343   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.3659   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.3995   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    1.1092   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -2.3328    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    1.3554   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.5630   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -2.1073    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -2.8386   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.0236   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  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
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9287

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
9
4
10
8
5
7
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 -0.15
17 0.15
18 0.27
2 -0.99
22 0.15
23 0.15
24 0.36
25 0.36
26 0.15
27 0.15
3 0.18
4 -0.18
5 0.27
7 -0.15
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
5 1 4 6 7 8 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000244700000001

> <PUBCHEM_MMFF94_ENERGY>
13.0734

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18340501044225317196
11206711 2 18335406972731371949
11769659 78 17988073512743282151
12032990 46 18410855507879516171
12202030 40 17059512724751568366
13296908 3 18270958050217265274
14115302 16 18260267447294949542
14128692 85 18337674225463029869
14911166 2 18337659850687310997
16945 1 18410845552034359425
18186145 218 16805321106612957402
18619055 16 18334858333392689854
20201158 50 18202002101325129358
20281407 28 18202284718820987482
20645476 183 17676764297298850363
20645477 70 17762603393919178343
20711983 138 18131349713211932539
20871998 22 18268424822856126091
20871999 31 18335136518535202327
21061003 4 16630526211464906554
22213442 358 18269273632926755028
22721475 48 18272656761306687950
23402539 116 18339913814900736828
23463225 33 18337107865416527234
23552423 10 18116992402135331625
23557571 272 18131072589670426552
23559900 14 18341886343646849354
2748010 2 18193542596605630417
7364860 26 17983574401183000545
81228 2 18199760154182304128

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.68
1.86
0.85
2.81
0.24
-0.07
-2.14
-1.37
-0.47
0.09
0.42
0.05
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.944

> <PUBCHEM_SHAPE_VOLUME>
144.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
