54682651
  -OEChem-04242411293D

 39 41  0     1  0  0  0  0  0999 V2000
    5.4026   -2.9835    0.0347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    0.1764    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -0.6118   -1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    1.4720    2.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    3.6177    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.1361    0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3508    0.4797    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    2.1556   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.0978    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.3033   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.9013   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    0.7582    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    3.4403   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.4730    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.2837   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -0.6425    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -1.7256   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -1.4251    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.2357   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    4.4874   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -1.1732    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.8064    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -2.2661   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -1.9902   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    1.7108    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.7519   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    2.4675   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.1857    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1353   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -1.9861   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -1.8620    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -1.5239   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7638   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    5.3787   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    4.0967   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.9553    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -2.9067   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -0.5654   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -2.4123    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54682651

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.05
11 0.03
12 0.71
13 0.45
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 0.06
21 -0.15
22 0.18
23 -0.15
24 -0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.45
39 0.15
4 -0.57
5 -0.57
6 0.28
7 -0.12
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 acceptor
1 5 acceptor
6 11 16 17 21 23 24 rings
6 2 7 10 11 12 16 rings
6 9 14 15 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0342641B00000002

> <PUBCHEM_MMFF94_ENERGY>
74.4614

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18260546718874491676
11101153 10 18260274036861562668
11578080 2 18200574969418552288
11582403 64 14903401036693358049
12363563 72 18334009488920468466
12553582 1 18408326587911859626
12633257 1 15410884189311467290
12714826 92 18126849296651148274
12788726 201 17826502275948288136
13004483 165 18410851027890756352
13009979 54 17987538003172209330
13083527 12 18336529608785245192
13533116 47 18118687866889426835
13583140 156 15625930981429265658
13681431 1 18262513826870852860
13911987 19 17534932937256601268
13955234 65 17907018726956333259
15219462 58 17392241620775193513
15906896 17 17609498220352909656
17349148 13 17632579396529942831
17539 30 18191015699641566572
17818456 19 18059309694739784601
1813 80 18412831295540299606
18915476 22 17682694161059851297
19319366 153 17119439737481149735
200 152 17749394724305327274
20361792 2 18407761430386945978
20602899 9 17550939296140942656
20626108 58 18341322387969753075
20671657 53 18335698373050514159
2255824 54 18121500416730502878
23419403 2 17557103390170079977
23559900 14 18266732674936083171
23598288 3 17827098211809737916
3057174 1 17323807033108716196
394222 165 17695350664981903065
4409770 3 17975410213787777597
463206 1 17968084326662925739
484985 159 17901096426438042350
5104073 3 17345480460904246651
59025328 239 17766516430698918119
6786 2 17114099967623884169
70251023 43 18261112937809565498
7471813 234 18260272932405971620
7970288 3 18409450280100751330

> <PUBCHEM_SHAPE_MULTIPOLES>
472.3
8.47
4.15
1.78
1.76
5.76
0.36
-11.95
-0.17
1.17
-1.77
-0.5
0.34
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.754

> <PUBCHEM_SHAPE_VOLUME>
257.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$