2560596
  -OEChem-06192423183D

 27 28  0     0  0  0  0  0  0999 V2000
   -5.2877    0.3562   -1.0231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.3936    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    2.8598    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -1.4375    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    0.4927    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    2.0434   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0167   -0.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -0.5055   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.5420    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -1.6735    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -0.0338    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -0.2229   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    1.9106    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -3.0998   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.3256   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -0.2183    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.6892    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -3.3650    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -3.7332    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -3.3408   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    1.5087    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -0.9090   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -1.9319   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -1.9566    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    2.9682   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    1.7483    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    0.4673    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2560596

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.04
11 0.2
12 0.48
13 0.72
14 0.18
15 0.06
16 0.57
17 0.35
2 -0.28
21 0.37
25 0.37
3 -0.57
4 -0.57
5 -0.49
6 -0.37
7 -0.51
8 -0.09
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0027125400000001

> <PUBCHEM_MMFF94_ENERGY>
37.8176

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906171746273655966
10608611 8 18335702797188608441
10693767 8 18130504111414231334
10967382 1 18410859841158496482
10980938 120 18410575067641471881
11471102 20 18410572881455729909
116883 192 17837210368388675439
12236239 1 17775564217927387717
12654215 9 18335417963056952828
12730499 353 18333168367500558699
13140716 1 18410569626298067090
13862211 1 18339077073894535062
13922767 16 18410854382154862521
14178342 30 17763730393247244040
14251717 144 18411980256397311943
15196674 1 18410577322372734179
15848700 24 18342458102034849828
16945 1 18266746783713467026
18186145 218 18271540787179938777
193761 8 17762059835431088794
200 152 18131627881564919917
20606313 2 18410856568277339876
20645477 70 18411700967775525199
21267235 1 18340497676923678819
21421861 104 17681558030350993234
221357 26 18264757793407976325
221490 88 18264778820903134379
22289505 5 18263632979784753717
231179 274 17894904127405410853
2334 1 18267027343825252850
23402539 116 18272364274503439438
23402655 69 18341894112683590085
23558518 356 17684363245549203930
23559900 14 18410853269758235570
25 1 18335138704478467751
2748010 2 18266469870007874938
3060560 45 18413669106168145790
335352 9 18410576141299114503
4072396 5 18262783095703112698
5104073 3 18410295843422895011
54173680 148 17041200139347725034
543358 83 18268432339391863201
7364860 26 18412266095029400099
8272917 22 18342179908713983111

> <PUBCHEM_SHAPE_MULTIPOLES>
319.17
7.9
2.63
0.69
9.31
0.06
-0.07
0.1
-1.43
-1.98
0.05
0.43
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.725

> <PUBCHEM_SHAPE_VOLUME>
181.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
