2460667
  -OEChem-04252404463D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.5217   -3.1163    0.2110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722   -1.5032   -1.7849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5172   -2.1010   -0.3050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.7519    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.2145    1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    0.7556    0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    1.4097   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    2.6312   -0.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    2.2982   -0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    1.5489    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    1.7045    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.1955   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    0.4010   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -0.6259    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.4026    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.7539    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    0.7744   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -0.7699   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.6894   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -1.5263    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.0019   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.1485   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    1.0745    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    2.5319    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -1.0813    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487    1.6672   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.2064   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -2.4204    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    0.3085   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2460667

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
42
5
34
39
37
35
14
45
32
16
18
31
23
33
40
8
30
21
19
3
27
12
7
11
6
29
28
36
22
38
41
24
44
25
10
2
26
9
4
43
20
15
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.14
10 0.48
11 0.3
12 0.43
13 0.05
14 0.62
15 0.15
16 -0.15
17 -0.15
18 0.15
19 0.38
2 -0.14
20 -0.15
21 -0.15
22 0.18
25 0.15
26 0.15
27 0.06
28 0.15
29 0.15
3 -0.18
4 -0.28
5 -0.57
6 -0.3
7 -0.51
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 7 acceptor
5 4 8 9 11 12 rings
6 13 16 17 20 21 22 rings
6 6 7 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00258BFB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5997

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 14273743953617263970
11046707 91 18272374148469657536
11393246 34 17915747462355345158
12363563 72 17846223292872050457
12553582 1 18259992548008257928
12555020 224 18408035217715413087
12596602 18 13326566333286071406
12788726 201 18117835491273190992
12954195 1 18342164541838222709
14251764 75 10738100457365449703
14848178 5 18273213084526517846
14931854 50 18261100864493434127
15163728 17 15286737133745467351
15183329 4 17749664112874535535
15188451 53 16773789307956948191
15342168 16 11386629811970769369
15352361 1 18411420622164080214
15880784 105 17775565330155190706
17349148 13 18131636698663371391
17492 89 18194119848642528411
17857418 61 18262238803652114442
1798214 20 18410571803392499844
18222031 100 18131350825851237116
193927 3 18059867185119378574
19784866 240 18059856203547340095
200 152 18114751443151651288
20645477 56 12252195064511855448
20739085 24 12247691474064880152
20775438 99 17335028627587237719
20871999 31 18114180826270110945
21250096 35 18342738537270785112
21756936 100 8358247134331149760
21864079 5 8862681070063139827
221357 26 18260542364283776119
221490 88 18190749836606888409
22393880 68 18113612404507086770
23379529 103 18194686101483913635
23402539 116 18334861567824810472
23403322 49 18341896316012180321
23559900 14 18341322374948032752
25122255 55 17845942844440120350
270888 7 11386356029048767439
27216 239 9655584002462682265
3004659 81 18114178618983799498
312425 83 17096085934286369319
339767 52 18411974780583346618
392239 28 11815318469106869805
4280585 95 18260260842136362656
44062 13 18410008875447165359
46194498 28 16734685292726126901
474144 1 17605249848972917459
4921388 177 16371018446158437907
5104073 3 17917999394568711600
559249 180 18343019948418981293
5718773 13 17917419969511457639
7495541 125 17775563114458442112
76465 3 18130785672210392577
7808743 9 8070021164446469174
7970288 3 18272929444538812838
960060 61 18186521025056119692
9709674 26 18045220689789564779

> <PUBCHEM_SHAPE_MULTIPOLES>
426.7
13.61
2.79
1.26
8.09
0.37
0.05
10.33
5.12
-0.91
-0.07
-0.92
0.11
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.345

> <PUBCHEM_SHAPE_VOLUME>
242.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$