3163413
  -OEChem-05102404553D

 38 41  0     0  0  0  0  0  0999 V2000
   -1.7077    5.5989   -0.3317 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -3.0271    0.2068 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    1.2240    2.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -0.8040   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.1210    1.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.7988   -0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.3048   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    1.8092   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    1.1214    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.0919   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.2384    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    0.1178   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    0.8231    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    3.2022   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    1.7689   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -0.9287    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -0.2289   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    3.8793   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    3.1627   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -1.2687   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -0.9187   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.1774   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -2.6078   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -3.6497   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -4.8792    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -4.6857    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.1206    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    3.7586    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    1.3026   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.7443    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -1.2023    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.0347   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    3.6786   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -1.8052   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -1.1839   -2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -3.5719   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -5.8561    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -5.4390    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3163413

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
16
21
24
4
17
20
9
10
8
15
19
2
22
3
12
6
13
7
14
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.12
11 0.12
12 0.18
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.71
23 -0.05
24 -0.15
25 -0.15
26 -0.11
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.55
6 -0.63
7 -0.55
8 0.09
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
5 2 23 24 25 26 rings
6 11 12 16 17 20 21 rings
6 5 6 9 11 12 13 rings
6 8 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0030451500000001

> <PUBCHEM_MMFF94_ENERGY>
77.3189

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18196665008462130953
107951 10 18053667979637658013
11049842 53 17256232758099950760
11488393 25 17182795792259555768
11582403 64 16045262717124122432
12156800 1 11188650601211259187
12523318 42 18339626851425522002
12553582 1 18264772228154617635
12788726 201 18261406554284190982
12990986 174 18338233881472272062
13617811 41 18263362487097980493
13785724 45 18051147074865796663
138480 1 16320620840087560551
14251757 5 18409177609874562414
14363568 33 17327483804245020994
14866123 147 18412832374210522235
15439362 3 17038945040788355052
15463212 79 18115309969193669312
15664445 248 17617101751011426180
15927050 60 17837204875579191205
16752209 62 18335692811073082095
167882 2 17112130738288647253
17974551 9 17059789921846082731
20028762 73 18272085029395204559
20600515 1 18196067045312411217
20775530 9 17982178012789172278
21133410 32 15505486324885245602
21421861 104 17326893384239703723
22849339 104 18267883708558844070
23559900 14 17763179546369621063
24771750 20 17112982859900414037
3027735 51 18269835316134148439
314173 41 17977104887776714271
4280585 95 18192989542283317300
5265222 85 18194692458462299174
5385378 56 17403465070136202777
563151 74 16270227396250976995
602551 16 18339637850630836834
613672 6 18051392243945598327
70634741 139 18270414806755875750
9981440 41 17975981960055598233

> <PUBCHEM_SHAPE_MULTIPOLES>
514.11
7.82
7.11
1.34
10.62
3.34
-0.47
0.79
2.27
-11.48
0.34
1.54
-0.41
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.956

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$