2554545
  -OEChem-05062400233D

 35 37  0     1  0  0  0  0  0999 V2000
    2.7903   -3.0752    0.1906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -1.3761    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    0.1439   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.7701   -2.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    0.2292   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.3834   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8484    2.3529    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    1.4361    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.3143    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    1.0432   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.7305   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.0246    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    1.8029   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -0.3294    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    0.4143   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.4904   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -1.7719   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -1.3787    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -1.1540   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    1.8120   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    3.0191    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    2.9764    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.9430    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    1.0437    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    0.5727    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.6345    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -0.6227    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    2.6404   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    2.0820   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -1.3947    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -2.1632   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -0.6036    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -2.3508    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -1.9047   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.2070    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2554545

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.35
18 0.28
19 0.28
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 -0.66
6 0.44
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings
6 10 12 13 14 15 16 rings
6 2 3 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0026FAB100000001

> <PUBCHEM_MMFF94_ENERGY>
54.1593

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18129944618935226329
10465860 71 17385732408479365749
11471102 22 17988630896561694400
11543360 7 12829486004434947569
11582403 64 16248194110980918868
11640471 11 15482382174695589200
12202030 40 18410013200046325836
12363563 72 17986112911875978182
12506688 2 18340210665945152650
12707595 3 18201726106937594182
13296908 3 18409731785378401445
13533116 47 18201726197559279267
13544592 145 18335979775382007037
13965767 371 14044643044764348451
14022347 108 17385726902648121489
14251764 30 16342323267570138694
14252887 29 18262806301295355369
14289901 80 17917428804306306937
14787075 74 14396957606001261908
14866123 147 17260750646798385819
15342816 4 17023741376577851827
15635459 17 18408882966391017547
16752209 62 17458333118612538997
16945 1 18058167404609979301
1813 80 16342602573609671132
19049666 15 18339632331007459512
19862831 5 15502377824406808266
20600515 1 17895735345074647253
20645476 183 15574719118510003099
20645477 70 18131345315186488141
23557571 272 18040707074014175508
23559900 14 18259703393497977684
2748010 2 18260540164970558637
31174 14 18202562895246893048
3286 77 18202285788125270055
3797600 57 15767515312401245319
474 4 16341996913879011904
5262128 65 17096392599320260126
6049 1 18410573981030972905
7097593 13 15266791996204989567
7615 1 15554436410148193193
77492 1 15554160454109492869
81228 2 18113898239219013869
9709674 26 18334850645485632411

> <PUBCHEM_SHAPE_MULTIPOLES>
370.29
7.27
2.57
1.55
4.37
0.83
0.13
3.96
0.45
-1.87
0.24
-0.64
-0.25
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.381

> <PUBCHEM_SHAPE_VOLUME>
208

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$