3352
  -OEChem-04242416023D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.7085   -1.0266   -2.3309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    1.6942    2.3796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -0.1727    0.9346 S   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7414   -1.0947   -1.1876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026   -1.0829    0.9804 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.7743   -0.1217 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -1.6380   -1.2663 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -2.6093    0.4645 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -2.3707    0.3375 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    0.7302    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.5417    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.6482   -0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -1.4081    1.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    3.4128   -1.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    0.3149    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -0.2549    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    0.3722    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.5384   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -0.3996   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.8018    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -0.1400   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -0.6270   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    0.5746    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -0.3831   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -1.7633    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    2.5676   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -1.1843   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    0.9513    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -1.9957    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.7478    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 25  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 26  3  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3352

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.5
11 0.59
12 -0.71
13 -0.88
14 -0.56
15 -0.02
16 -0.07
17 0.01
18 0.31
19 0.18
2 -0.18
20 0.18
21 -0.14
22 -0.15
23 -0.15
24 1.16
25 1.21
26 0.54
27 0.15
28 0.15
29 0.4
3 0.3
30 0.4
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 12 acceptor
1 13 cation
1 13 donor
1 14 acceptor
5 11 12 16 17 18 rings
6 15 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000D1800000001

> <PUBCHEM_MMFF94_ENERGY>
63.6676

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16877945996900194496
12107183 9 17909836431397371161
12236239 1 18272367581417091769
12788726 201 17632311080868829553
13009979 54 18059022674643621152
13533116 47 18341612641690603936
13782708 43 17385723612597671827
14341114 176 18413110550198402499
15848702 151 18335419045404340750
17349148 13 17775284954505439397
17818456 19 17772482191887145872
17844677 252 18334016073358436981
1813 80 18339368440343900414
18222031 100 18336264544630256530
19784866 240 18410577240747392939
200 152 18410853265980285041
20554085 129 18055630866594524560
20600515 1 16200145538919676361
20645477 70 18113898290584145328
21033650 10 16010722586082499558
21267235 1 18271528598564328306
23402539 116 16486964112203282661
23557571 272 15339130034496399648
23559900 14 18261391182527660841
25147074 1 18200892694024359264
266924 1 18271818920630460584
29717793 49 18411695487644915597
3004659 81 18201722846719585446
312423 11 18271822202043243657
34797466 226 15502672467890983214
3633792 109 18335410254576853527
4072396 5 17418375775295559317
42630746 31 18335700576774892928
46194498 28 17822289111021342852
465052 167 18412831274044656415
474 4 18335703909712024504
5104073 3 18060421279013877027
7164475 11 18342178834366127648
7970288 3 18190737527711705594
8272917 22 18335140925145456052
9981440 41 17404850940123566144

> <PUBCHEM_SHAPE_MULTIPOLES>
473.22
11.95
2.46
1.62
8.07
0.56
0.1
-3.6
-0.13
-3.83
0.44
0.25
0.24
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.838

> <PUBCHEM_SHAPE_VOLUME>
272.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$