132317240
  -OEChem-06192423283D

 27 28  0     0  0  0  0  0  0999 V2000
    3.6392    1.3817   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    0.2205    0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.1967    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.2288    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.8775    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    0.0383    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.3276   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    1.1699    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2330    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    1.0302   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -1.3728   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -0.9449   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -0.2412   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.9243   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    0.3506    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    1.4918   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    2.1296    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.5508    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -1.4438   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    2.1647    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -2.1253    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    1.9112   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -2.3627   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -1.8820    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -0.3501   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -1.8539   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -0.0150   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  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 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317240

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.3
2 -0.51
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.11
4 0.22
5 0.22
6 -0.11
7 0.62
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
4 2 3 4 5 rings
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3003800000001

> <PUBCHEM_MMFF94_ENERGY>
36.5702

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17346314882052841752
10680689 15 18113341903424979489
11401426 45 18408881832909716658
12032990 46 18341897410849084762
13167823 11 18411135835820455310
13288520 33 18343022176889920423
13690532 89 18342458136262758130
14123238 8 8646765595002673467
14252887 29 13973690516342573620
14325111 11 18409731780930518312
15196674 1 18410575110438163957
17834072 33 18411984689373273756
17834072 8 18335137561864160606
17870717 6 18272382935687928439
18186145 218 17312819398690027504
1986462 14 18410294709535619303
200 152 18060699481109436666
20279233 1 16559032683655100502
20300324 65 18413387661735928865
20645477 70 18413110550446361486
20671657 53 17989209269415706441
21119208 17 18333448737900255175
21267235 1 18410582777123949699
21637258 2 15840974690293471167
221490 88 18265338489348235970
22485316 2 18272367589975319222
22854114 59 10015864284112287910
23402539 116 18341889654185893845
23402655 69 18261109630067608109
23403322 49 18273214188153842687
23559900 14 18343577465133564256
2916195 48 12252482080576704958
4028521 119 17894621535800714981
4214541 1 18411419483881663261
4990 188 18411703162508893270
5104073 3 18411982481042620641
559249 180 18338231540461810234
58051976 100 18407759235432207303
633830 44 17385444336406520772
77779 3 18410294726393741500
93112 12 18408604777069283536
9709674 26 18264773331744922018
9971528 1 17967250910477024388
9981440 41 17324648168173617856

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
9.85
1.45
0.71
5.14
0.02
0.03
-1.69
-2.05
-0.26
-0.07
-0.1
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.905

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
