7579
  -OEChem-10091907283D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0014    1.5235   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -1.3501   -0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -1.3502    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    0.8196   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    0.8072    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.2723   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.2723    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.1910    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.1908   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.6213   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -0.6214    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.9926   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.9926    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    0.4705    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.4703   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.5699   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.5666    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    2.0404    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    2.0403   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.8385   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -1.8384    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    0.7696    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7694   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -2.1412   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -1.0806    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -2.1410    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.0804   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7579

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.17
10 0.1
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.9
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001D9B00000001

> <PUBCHEM_MMFF94_ENERGY>
70.9593

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18341611494876196449
11471102 20 17822013129297136660
11578080 2 18266434607820959969
11806522 49 18333448738406741808
12236239 1 18410859858174848292
12251169 10 17132109164895906437
12346177 29 17275091843643073133
124424 183 15985097475264276104
13288520 33 18341614772463835470
13581323 91 17775567537246160485
14144814 61 18343865523967903273
14576447 43 18187081741864242034
15239191 94 18410856563940161554
15375462 189 18409169887459950360
15653759 3 16415480449785435137
16752209 62 18200296759291186445
17804303 29 17846781814708706993
18186145 218 16298389058518500984
18915474 69 18335702783913511326
19049666 15 15553064120657224097
19422 9 18410580586516360485
200 152 18113334206500674145
20279233 1 15863787317857944921
20281475 54 18410575084668373152
20361792 2 18336255808187001277
20645464 45 15769772451144096325
20645477 70 18040992951379577294
20871999 31 13695878064535561745
21267235 1 18410582785539823906
21713013 43 17386000715213408343
22485316 2 18410854360616780865
2255824 54 18263931097606891700
22646028 28 18410854364911709187
232386 152 18202561795635090620
23402539 116 18187362074447840298
23402655 69 17968096378488110108
23463225 33 18413109441795815623
23598291 2 18335715918013426916
2838139 119 12397457091188720278
2871803 45 17821723940195275971
296302 2 9943805586204487363
4028521 119 11963387440513334807
42 15 17988925561018766307
465052 167 18268999850869987631
474 4 18047474714555539140
5104073 3 18272937136877175849
7364860 26 18058164119076263560
77492 1 18410582781244817637
83771 10 18409165506519474500

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
8.43
1.44
1
0.03
0.05
0
-3.64
0
0
0
0
-0.01
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.429

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$