5326566
  -OEChem-06042102463D

 28 30  0     0  0  0  0  0  0999 V2000
   -2.5334    2.5910   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -1.4224    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.3203   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -1.4620   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.4502   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.5869    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    0.6340   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -0.7737   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -0.7635   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.6235    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.3113    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.4508   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.6062   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7660   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    1.3653    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127   -1.5372    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.3958    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -0.8085    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    2.4003    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -2.5398   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.4651   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.3068   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -1.3099    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -2.6179   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    1.1658    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.1672   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    2.4768    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.0815    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326566

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.4
14 0.43
15 0.54
16 0.14
17 0.14
18 0.69
19 0.15
2 -0.57
20 0.15
21 0.37
28 0.37
3 -0.62
4 -0.62
5 -0.55
6 -0.49
7 0.31
8 0.31
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
005146E600000001

> <PUBCHEM_MMFF94_ENERGY>
50.6108

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.717

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411697664819034872
10616163 171 18340206297652319303
10967382 1 18338517567966243300
11471102 20 18410290337322338870
11806522 49 18336264630002055447
12032990 46 18411139129849069422
12107183 9 17760081818239083490
12403259 226 18411694387542976608
12507560 40 18343577439490146368
13140716 1 18267019462317639392
13288520 33 18340489963426107470
13675066 3 17988071210925570098
14144814 61 18410573968061330808
14325111 11 18410856538334050464
15196674 1 18410573976577373284
15442244 35 18265613178508688426
15536298 74 18413388731203845606
16945 1 18338799051522313060
17492 89 18411137991783807258
17802600 8 18412541015753817041
17804303 29 18413110541307475684
18186145 218 18040431062583609030
18522853 276 18411136960885297249
19422 9 18408606937680530484
200 152 18202278122083380847
20510252 161 18343303660614970929
20645477 70 18413109446713716902
21267235 1 18410864243711270222
21501502 16 18409730625441871360
21652331 79 18411136969496350293
221490 88 18409174324440839138
23402539 116 18341887520151468447
23402655 69 18413666902949961189
23463225 33 18408886226497782044
23559900 14 18341045234146678600
2748010 2 18411138000272631788
2871803 45 18334007302824163383
335352 9 18122343476098548156
350125 39 18411140233640197560
4214541 1 18410575037592784800
474 4 17313955263406683756
4990 188 18130235874179886236
5104073 3 18411419492513627912
69090 78 18343580763151508639
7364860 26 18268992153929831944
77779 3 18411139117248984652
8809292 202 18260834834050139331
9709674 26 18410580582464402102

> <PUBCHEM_SHAPE_MULTIPOLES>
338.77
9.06
2.08
0.59
0.55
0.46
0
-1.22
0
-0.26
0
0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.055

> <PUBCHEM_SHAPE_VOLUME>
178.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
