53623970
  -OEChem-05052404553D

 38 41  0     0  0  0  0  0  0999 V2000
   -1.6714    1.4007    3.0144 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -0.5632    1.0685 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -0.5149   -1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    1.2634    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -0.0669   -0.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -4.3624   -0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    1.1933   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    0.7882   -1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.8742    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.5280   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    0.3216    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.5791    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.4949   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.2486    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.7002    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -2.5777    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -2.3498   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.9902   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    1.0042    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.0831   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    2.0861    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    2.2886   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    3.2674    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    3.3695   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -3.4617   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    2.2673   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    0.6754   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.5264   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    0.7549   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    1.4395    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -0.1858    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -2.1688   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.7655    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -3.6043    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    2.0136    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    2.3792   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762    4.1169    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    4.2964   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6 25  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53623970

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.08
11 0.08
12 0.03
13 -0.15
14 0.11
15 -0.15
16 -0.18
17 0.11
18 0.33
19 0.04
2 -0.08
20 0.23
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.49
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.36
5 -0.57
6 -0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 18 19 20 rings
6 10 11 12 13 14 15 rings
6 19 20 21 22 23 24 rings
7 3 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03323CA200000001

> <PUBCHEM_MMFF94_ENERGY>
80.1212

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17489034871583352168
10673678 19 18341611465835227685
10928967 22 8790622380730508536
10937287 8 18194119844526318196
11049842 53 16126144923146710087
11370993 70 18265046006454852052
11640471 11 18338797943784812530
11725454 13 17531236279899455561
12166972 35 18127123083230587683
12403259 327 16225761952001811560
12633257 1 14924220594381579892
12788726 201 17060349478891559857
13103583 49 7925092411028430021
13134695 92 18119256056249262246
13583140 156 17603866663692899307
13590594 115 17977668602307758018
13965767 371 18114174281024801780
14251764 38 18115300077795037301
14468879 13 17968379052008681169
17980427 23 17701535100350927962
1813 80 17838910226335463814
19319366 153 18271511045249703183
20642791 105 18051398862880247514
20715895 44 18263629702614125077
21033648 144 18041549364482328356
21033648 29 14635684489709630159
21304303 282 17768788103812026350
2132832 1 17984978198279188154
21475661 188 17386274407862321085
21860390 5 18341331094126938502
22749437 52 18340210803299645272
23557571 272 14620229672607515411
23559900 14 18338517422101717411
469060 322 17902809779334292851
474 4 18409165515098898659
57724786 102 17676490600750759692
5969126 39 17689717459730515470
6034566 193 18045515362995762245
6328613 192 18191310584413971868
6523845 18 17905364975579413500
7471813 234 17915171313202005698
9981440 41 18266737081308791866

> <PUBCHEM_SHAPE_MULTIPOLES>
502.58
9.98
4.13
1.86
7.08
2.52
0.97
-6.96
-2.26
-6.77
-0.81
1.55
-1.15
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1081.84

> <PUBCHEM_SHAPE_VOLUME>
281.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$