451208
  -OEChem-05221309513D

 31 33  0     0  0  0  0  0  0999 V2000
   -5.0486   -2.5806   -0.0821 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -2.5933   -0.2527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.3783    2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    4.0525   -1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.7313   -1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    3.0045    0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.7367    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.1052   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.1071   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.7102    1.2011 C  -1  0  0  0  0  0  0  0  0  0  0  0
    0.0560    3.0501   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.0450    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.9446   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.0689   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -0.0435    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.8104    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -1.7125   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -0.6965   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.8114    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102   -1.6363   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -1.6460   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    1.4907   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    3.8221    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -1.2002    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012   -1.0081   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    0.7874   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.5955    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.5398    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -2.3579   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -0.5504   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -0.7481    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
M  ISO  1  10  11
M  END
> <PUBCHEM_COMPOUND_CID>
451208

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.57
11 0.69
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.18
22 0.37
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.73
6 -0.49
7 0.65
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 5 6 7 10 11 rings
6 8 12 14 16 18 20 rings
6 9 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0006E28800000001

> <PUBCHEM_MMFF94_ENERGY>
57.0171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18113623361042752772
11101153 10 18335152986257629460
12363563 72 18410015437545432670
12592029 89 17828765388917184728
12707595 3 18188215410997859355
12788726 201 17972031444561915856
13004483 165 18410289181791812130
13134695 92 17988350589910962441
13140716 1 18342461391610617856
13533116 47 18053388979581072003
13544653 18 18201714059243098758
13631057 29 18338798902011737474
13681431 1 18337961210772095964
13911987 19 17610090084448194324
13955234 65 17906741645836784955
14181834 199 17985820664788719685
14341114 328 14836118905107072603
14817 1 13585352079803199824
15422964 175 18272657826643694311
16945 1 18119517743873367973
17357779 13 18200298944865187246
17539 30 18265045830160629172
1813 80 18342190971874556391
18186145 218 11746934248553708642
18915476 22 17684108133086816585
19765921 60 7853577881124166039
20600515 1 18340497719730920550
20645477 70 18048028860063094559
20671657 53 18408889563576789583
21296965 67 18411980273598403539
21304303 282 17251420264218904092
21452121 199 18336543923130254397
22112679 90 18121815809270009436
23114952 82 17971755725316194045
23175994 123 18407477765124932255
23419403 2 17773002350838628537
23526113 38 18114464581890267443
23557571 272 18269269059044983020
23559900 14 18264476309651140610
3027735 51 18052532167084173111
3380486 145 17701224075724537556
3729539 64 17684961345874387292
458136 41 17616268313082287163
463206 1 18260544545780244083
5845 1 8464513846085966572
59755656 520 17478612308964149148
6442390 28 17405160525360522097
7364860 26 18048878786365869021
81228 2 18195818370468014473
84936 31 17982162623904974253
9981440 41 16551664702193979994

> <PUBCHEM_SHAPE_MULTIPOLES>
414.21
7.39
3.78
1.46
0.03
3.66
0.33
-10.61
-0.63
0.04
-0.75
0.02
0.54
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.938

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$