11798
  -OEChem-04252423113D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.0007   -2.5166    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.8280   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161   -1.2451   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -1.2454   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.5425    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.5426    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.8539    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.8539    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2917    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6031    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.2408    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -1.2408   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    1.5521   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.5520    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -0.5411   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -0.5412   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    0.8524   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    0.8523   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.3283    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -2.3284   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    2.6385   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    2.6385    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    1.4068   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    1.4067   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -2.2564    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -0.7388   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -0.7393   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -2.2567   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11798

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.4
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 0.1
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.9
4 -0.9
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 6 7 8 9 10 rings
6 5 7 11 13 15 17 rings
6 6 8 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
14

> <PUBCHEM_CONFORMER_ID>
00002E1600000001

> <PUBCHEM_MMFF94_ENERGY>
73.6419

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410847737993494811
10608611 8 18410570686616983552
10967382 1 18338797917635129158
11132069 177 18411975849697608264
11471102 20 18410007771059814772
11680986 33 18120095236754637937
11806522 49 18338515347948231775
12032990 46 18410858762958057889
12403259 226 18410567388082269120
12715332 25 18059853995217271071
13140716 1 18411419466649137889
13221675 6 18410572889934849130
13288520 33 18340208492770575470
13690532 89 18410011052377905515
13862211 1 18410569587105550659
14115302 16 17749679587483557902
15196674 1 18410573989446619813
15442244 35 18411419518378493224
15536298 74 18342738537629520128
15848702 151 17774731852616940638
16945 1 18050568447721672769
17802600 8 18410570690911541600
17804303 29 18413110549955588428
18186145 218 17967808345074907982
193761 8 17762056532200285504
19591789 44 18410573985151957827
200 152 18130781279176059341
20028762 73 18130222787167739487
20510252 161 18272369758833947664
21029758 11 18341608244024063129
21267235 1 18410582781244843622
221490 88 18191311678564450211
2334 1 18410855494488075556
23402539 116 18343293756351762518
23463225 33 18408886230639878924
23559900 14 18342173350515056808
2748010 2 18410571790428658620
2871803 45 18334569153402944639
335352 9 18266458694007118493
43471831 8 18263077721690783714
465052 167 18268156525330151063
474 4 17096657693761514084
5104073 3 18411700980280366393
537710 114 18337678606292839596
69090 78 18343298201548078559
7364860 26 18197216060269289800
8809292 202 18260834812321880859
9709674 26 18411706478002469958
9981440 41 17326051153853659504

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
7.82
2.3
0.6
0
0.43
0
-2.11
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.099

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$