3533588
 OpenBabel05082101313D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -1.1113   -0.1954   -2.6513 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -4.1832    2.4284 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -2.5228   -3.0364 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -4.5208   -0.4794 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    0.7224    0.4659 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    3.1241   -0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -0.7237    1.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -2.2985    3.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -1.2520   -1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    5.0959    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    0.1083    1.7902 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0637    3.7320    1.2293 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9002    2.1254    0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    0.4695   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    1.8107   -0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    4.0493   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -0.3375    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.2763   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.5803   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.1257    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.1054    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -1.7699    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.3875   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.0900    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.4348    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.4707   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    2.1520    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -3.0696    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.1293   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    2.7653    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -2.3536   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -3.1913   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -1.6901   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    3.4825    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -1.0194   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    3.7892    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.6478    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.6645    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -2.0590   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    2.0791    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -2.3932   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    4.2779    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -0.4244   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    5.1794   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  2  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 35  1  0  0  0  0
  9 43  1  0  0  0  0
 10 36  1  0  0  0  0
 10 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  2  0  0  0  0
 24 29  1  0  0  0  0
 24 37  1  0  0  0  0
 25 30  1  0  0  0  0
 25 38  1  0  0  0  0
 26 33  2  0  0  0  0
 26 39  1  0  0  0  0
 27 34  2  0  0  0  0
 27 40  1  0  0  0  0
 28 32  2  0  0  0  0
 29 35  2  0  0  0  0
 30 36  2  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 33 41  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  0  0  0  0
M  CHG  2  11  -1  12  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
3533588

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
18
14
9
10
4
5
8
3
15
12
11
16
13
6
2
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.11
10 -0.53
11 -0.82
12 -0.82
13 -0.82
14 -0.82
15 -0.82
16 -0.82
17 0.71
18 -0.14
19 -0.14
2 -0.11
20 -0.14
21 0.09
22 0.63
23 0.11
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.11
29 -0.01
3 -0.11
30 -0.01
31 0.11
32 0.11
33 -0.15
34 -0.15
35 0.08
36 0.08
37 0.15
38 0.15
39 0.15
4 -0.11
40 0.15
41 0.15
42 0.15
43 0.45
44 0.45
5 1.46
6 1.46
7 -0.43
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 hydrophobe
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 8 acceptor
1 9 donor
4 5 11 13 14 anion
4 6 12 15 16 anion
5 7 17 18 21 22 rings
6 18 21 23 28 31 32 rings
6 19 24 26 29 33 35 rings
6 20 25 27 30 34 36 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <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>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0035EB1400000012

>  <PUBCHEM_MMFF94_ENERGY>
128.614

>  <PUBCHEM_FEATURE_SELFOVERLAP>
96.651

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18264184990219024272
11115154 58 18194109940891708759
11578080 2 16701155629945045483
11991303 11 18190196593274249311
12156800 1 17983540131886619203
12293681 4 18263645220288689675
12422481 6 17915481555954048147
12788726 201 18335415781324518419
131258 38 15657522445702601667
13150687 139 18053100614753249022
13540713 4 18060144224334018774
14028597 1 17895461596859640283
140371 6 17903634429939834968
14713325 29 18343016705207282023
14790565 3 18054512404763975137
14840074 17 17626953320068684204
15200665 1 18340495443545758738
15444296 8 18198918083131660335
15968369 153 18198911494546397121
16114785 44 18409738352478713339
1813 80 17842863253993994078
18681886 176 17331666960567447906
19301676 85 17333952854502501446
19319366 153 18043519518090439711
20101258 96 18268719478897479404
20587220 17 16979590182692367841
20775438 99 17913750757227280510
21304303 282 18115849841807748334
23227448 37 18341892966017428204
23419403 2 17610894977850317751
23536364 44 18118379934496928679
23559900 14 16881868174057557430
3380486 145 18059026063219687472
3383291 50 17620765985645389710
3493558 16 16881596590474699324
376196 1 17839465488170259324
404807 78 17821738213695608717
4066623 53 18045767147422127759
469060 322 17915731188417993526
5171179 24 17843668105027051296
59755656 520 18115870694390922262
6669772 16 18124313800962000238

>  <PUBCHEM_SHAPE_MULTIPOLES>
713.64
9.79
6.41
2.44
14.4
8.79
0.01
-5.91
-1.6
-9.23
1.05
-1.64
-2.61
1.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1515.105

>  <PUBCHEM_SHAPE_VOLUME>
410.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
