54750544
  -OEChem-04252410253D

 41 42  0     0  0  0  0  0  0999 V2000
    7.0458    2.3084   -0.2501 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.7190   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.2974   -0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -3.2572    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178   -3.6860    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.2523   -0.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.9511   -0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    1.6481   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    2.4823    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    3.9406    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -0.0818   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -0.6296   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.5157   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342    4.7327    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -2.5004    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.9391    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.0489    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -1.4106    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.4946    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.7175   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -0.8396    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.5845   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    0.0272    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036    1.2393   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    2.0832   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    1.6841   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    2.4448    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    2.0400    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    4.4056   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    3.9839   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.7322    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    5.7718    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077    4.3106    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -2.5935    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.0124   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.4518    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -3.7957    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.0202   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -1.7797    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    2.5226   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -0.2546    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  3  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54750544

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
11 0.62
12 0.69
13 0.03
15 0.62
16 0.08
17 -0.15
18 -0.18
19 0.03
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
3 -0.57
34 0.37
35 0.15
36 0.15
37 0.45
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
5 -0.57
6 -0.42
7 -0.49
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
6 19 20 21 22 23 24 rings
6 6 7 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
03436D5000000001

> <PUBCHEM_MMFF94_ENERGY>
70.2823

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17615409594502319355
10493431 412 18266463101255753305
10595046 47 18335978757569917674
10937287 8 18123754158397238345
11135609 187 18190729861711780717
12107183 9 18118110382682059578
12236239 1 17676759972604399770
12390115 104 18269565952833258993
12596602 18 17095797823743571522
12788726 201 18412261770492919587
13140716 1 18191876836743205747
13965767 371 17752771229528815108
14251764 38 18411140229766931284
14251764 75 18054516798789689513
14739800 52 18266720528942390808
14790565 3 18123191208085562593
15196674 1 18261951946944225166
155225 5 18411983546543643240
17844677 252 18408609184402418742
21033650 10 18191893252160692382
23559900 14 18267577103755020000
283562 15 18409725141729028995
350125 39 18409448119989767569
4073 2 17677051382399648834
4214541 1 18261951942432999590
5104073 3 18113614569792966858
633830 44 18125997170264659847
636775 72 18269270335374080344
7064713 232 18335699408417480476
7808743 9 18339358574113314817
9981440 41 18333731308152363803

> <PUBCHEM_SHAPE_MULTIPOLES>
462.34
14.51
4.79
0.84
18.86
3.32
0.07
12.04
0.08
-7.59
1.56
-0.17
0.42
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.001

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$