53239838
  -OEChem-04192404093D

 44 47  0     0  0  0  0  0  0999 V2000
   -2.4504    3.8927   -1.4000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -2.8340   -0.5117 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.0811    0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.9559    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -3.0340   -1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -2.3429   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.1445    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.9971    0.6346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -0.1190    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.2030   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.5396    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    1.2570    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -3.1498   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.4289   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.1754    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.8939   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -0.5837   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.4882    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.4749    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    0.4235   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.4809    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -1.2703    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    1.7190   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    2.6868    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592    1.5520    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    2.3371   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    3.3050    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    3.1301   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -4.1436   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -2.7611   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.6019   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -2.2158    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    1.1587   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -0.4508    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -1.6530    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.9321    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -2.0950    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    1.1117   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    2.8314    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    2.4722    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    1.8002    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037    1.2308    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.1923   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    3.9185    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239838

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 0.29
11 -0.01
12 0.23
13 -0.3
14 -0.15
15 -0.04
16 0.05
17 -0.15
18 -0.15
19 -0.14
2 1.29
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 -0.15
25 0.14
26 -0.15
27 -0.15
28 0.18
29 0.15
3 -0.02
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.65
43 0.15
44 0.15
5 -0.65
6 0.58
7 -0.71
8 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
5 3 8 9 12 15 rings
5 6 7 10 13 14 rings
6 11 17 18 19 20 21 rings
6 16 23 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032C601E00000001

> <PUBCHEM_MMFF94_ENERGY>
60.1309

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 14305843745311176351
10675989 125 16678914343920458172
10708813 3 18053662761326466688
11014199 57 17977667841803348938
11513181 2 17845945021956761159
12156800 1 16402589565177057245
12422481 6 18337112250525207704
12553582 1 18335431196067794837
12633257 1 18343580737592506704
13075007 39 17898604014398446353
13122387 1 16608578558977743005
13140716 1 18338514252700163154
13402501 40 18264205816621066533
13965767 371 18413383246325127858
14068700 675 17555150812153790583
14725015 67 17973168323017226923
14790565 3 17760371389678455228
14840074 17 18262534661783560036
15003188 8 18412542128487944033
15420108 30 18202557389183852342
15840311 113 17628377982697095993
20739085 24 18334868246388575796
20764821 26 17979348664427408080
22113638 7 18340208600092146609
22182313 1 18126003759324818190
238 59 16893972229542688277
238918 7 18267582407865303855
350125 39 18410576180961427432
513532 50 17631189518973583229
7064713 232 18272933833952392224
7097593 13 18047476913187553399

> <PUBCHEM_SHAPE_MULTIPOLES>
549.4
8.24
5.13
1.58
2.27
0
-0.09
0.5
4.55
-1.57
-1.87
-1.11
0.18
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1187.74

> <PUBCHEM_SHAPE_VOLUME>
305.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$