20255420
  -OEChem-04252416513D

 25 25  0     1  0  0  0  0  0999 V2000
    1.3942    0.4381    2.5267 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4851    0.1593   -0.2159 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.7713   -0.9757 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    0.8924   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.8741   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.5575   -0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3154   -0.5823   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -1.4183    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.1214    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.0669   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.6296    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.1450    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -1.0905   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    0.8612   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -0.6763    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.2913   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -0.9423   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -0.9937    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -1.4975    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -2.4337    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.2561    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -1.4301   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -1.4726   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.5978    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    1.8078   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20255420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
23
24
21
16
28
18
26
7
11
22
14
32
5
12
20
2
9
19
31
17
6
25
3
33
13
15
8
29
4
10
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.03
12 0.18
13 -0.15
14 0.66
15 -0.18
16 0.28
2 -0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.14
4 -0.65
5 -0.57
6 0.2
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 8 hydrophobe
3 4 5 14 anion
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
013512BC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.2981

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14418432017168619532
11089746 13 17458612411550503143
11132069 177 14562528522252593858
11206711 2 16916793937453730617
12236239 1 17095238116928386091
12251169 10 13190347867468928208
12507557 5 18260267473049175932
12670546 177 16414903257747275948
12932764 1 17917982906326547811
13675066 3 18272932752280178590
13760787 19 18409444778167874026
13760787 5 17132124519631076942
14115302 16 17846220003311872918
14178342 30 15140972746472540705
14252887 29 13335018244492483528
14289901 80 18260830440034728059
14787075 74 16738626024094235787
14911166 2 16845288345566112422
14943859 89 18408602552218292962
14993402 34 16200429165279388974
15209294 21 16877938304571692725
15848700 24 15482671265049832978
16945 1 16773795887519992475
1813 80 14764360344293628704
18186145 218 18200330839456123854
187816 3 16917352528468935814
19026448 4 18334584529043362718
19026448 5 18114175337270362210
20233049 118 17918269840459568192
20645476 183 18343298197648971382
20671657 53 16128656340537053392
21029758 11 16056878035664653690
21503847 285 17749109993732811564
22224240 67 15068628200968547304
22854114 59 15719391724241516652
23114952 82 17629496189198763485
23402539 116 18260545649332565846
23402655 69 17202476707247839461
23493267 7 18411135831525416987
23557571 272 18337682996129048767
23559900 14 18337673014525261234
25 1 17560799888264645023
26918003 58 8358265817412390230
2748010 2 16700033079806952402
3060560 45 16056588829272030485
3286 77 17677335047202550910
4175511 318 17989488540984127206
474 4 17240771747491139644
633830 44 17386005126255084630
7495541 125 17987521587770644643
81228 2 15840177483912044410

> <PUBCHEM_SHAPE_MULTIPOLES>
323.14
8.68
1.51
1.46
2.23
0.9
-0.65
-0.99
-2.38
0.56
0.24
-0.6
-0.19
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.089

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$