60837540
  -OEChem-04232415413D

 33 35  0     0  0  0  0  0  0999 V2000
    6.7243    1.7991   -0.2524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -1.7741    0.2071 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    0.1898   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -0.2137    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    0.7872   -0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -0.2589    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -0.2744    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.2289    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.4096   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -0.9609    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    0.9238    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.4267   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.9389    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.4117   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.9629    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    1.2717   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.4971    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    0.6412    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.7446   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.6222    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.8457    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -2.3725   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.8807    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -2.3266   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -1.0831   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    1.7323   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    1.3589    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    2.3394   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -2.5632    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6107    1.5348    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731   -0.1447    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -1.0319    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3332   -0.0009   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60837540

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.04
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.37
16 -0.15
17 -0.15
18 0.28
19 0.18
2 -0.08
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
28 0.15
29 0.15
3 -0.68
32 0.15
33 0.4
4 -0.87
5 -0.57
6 0.05
7 0.33
8 0.1
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
5 2 5 7 9 10 rings
6 6 8 11 12 13 14 rings
6 9 10 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03A04EA400000001

> <PUBCHEM_MMFF94_ENERGY>
55.1975

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822010934611293360
10906281 52 18130242496681956539
10968037 39 18413389848016687869
12107183 9 17691409612066091626
12236239 1 18412825789265592806
125118 31 17531249435273981701
12838862 33 18339063969711866720
13167372 99 18340489950203738513
13533116 47 18059574637912618682
14251764 18 18273496780428360971
15048467 5 18410293626908617356
15183329 4 18131917048416763737
15196674 1 18411138060634678602
18335252 98 18337115656962092483
19427546 62 18261678181497140330
200 152 18273494580640402771
20157964 124 18408887326241498834
20281389 69 18260547809928150741
20645477 70 18340488864189046174
21150785 3 16559030514886753717
21267235 1 18339086990841873426
220451 1 16702301239789183527
22224240 67 16008749138645791953
23402539 116 18059850671434297199
23402655 69 18341894125937782998
23559900 14 18200869685810441680
29717793 49 17917715678120049926
300161 21 18412824707324022994
3004659 81 18411140204255687570
335352 9 18410859842076563526
34797466 226 17418099832200244324
34934 24 18411698802779672454
350125 39 18411982459589350017
3545911 37 18410294704903028740
397830 11 16589170383889543321
4073 2 18040722510327136706
4214541 1 18411700972022681776
4340502 62 16877664547661957795
4463277 17 18410575080747997785
474 4 18041002894930292516
5104073 3 18408885169872823378
542803 24 18410855460133456058
59682541 52 17632032883859378060
59755656 215 18338240366614315998
59755656 520 17676203589682621091

> <PUBCHEM_SHAPE_MULTIPOLES>
401.48
17.81
1.69
0.68
13.95
0.22
-0.02
-6.95
-1.34
-1.69
0.01
0.28
-0.01
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.251

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$