856019
  -OEChem-06192423173D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.8274   -1.0648    0.9549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336    1.1636   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.4480   -0.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    0.0007    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -0.2706   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.3192   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.5333    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    1.7023   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -1.6601   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    1.9135    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    2.5002    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -2.2119   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -1.3449    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.0006   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -1.1332   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    2.2433   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -2.3571   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    2.5607    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.4524   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    3.5807    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -3.2839   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -1.7188    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -2.1162   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.9999   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
856019

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.57
15 0.35
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.55
4 -0.62
6 0.12
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
000D0FD300000001

> <PUBCHEM_MMFF94_ENERGY>
49.3556

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339357586481508196
10980938 120 18340483477634937892
11471102 20 18410850005783537605
11543360 7 16008760112118707087
11806522 49 18409727378430842822
12032990 46 18410294674928129886
12553582 1 18340762659104894158
13140716 1 18051405464160130744
13296908 3 18409445856494328503
13862211 1 18411129243494159262
14251717 144 18339354262050422047
14252887 29 18059861636275222926
15196674 1 18410854330757517292
15375462 189 18413108372607629483
15442244 35 18341333284475758817
15477762 27 18411135861400147191
15501101 241 18334573576887080325
16945 1 18411974776230116756
18186145 218 17603861183261374655
193761 8 17690555712496074252
200 152 18130776889819709799
20559304 39 18341051903629645417
20645477 70 18337377340665926951
20708731 107 18262242225991995588
20871998 22 18199755756156755422
21041028 32 18342465820265472481
21267235 1 18411990143317413094
21501925 9 18411971473025589859
221490 88 18335988678522527787
2255824 54 18267306619372675636
23402539 116 18265040363216114526
23463225 33 18412824664005065572
23559900 14 17907285565017353914
2748010 2 18125145053443589796
33824 294 18265611159700011987
5104073 3 18339357466090607960
54173680 148 17763180237790445950
5902787 121 18262228924309520275
7364860 26 18341609381894932472
81228 2 17836091074067895376
8809292 202 18261394399474041379
9709674 26 18335702810142569347

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
7.21
2.44
0.7
7.87
0.59
-0.06
-3.59
-1.05
-1.49
-0.06
0.39
-0.08
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.472

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
