4129284
  -OEChem-04262423093D

 35 36  0     0  0  0  0  0  0999 V2000
    0.1127   -2.6994   -2.0889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.0926    1.0774 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.6598    2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -3.4962    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    2.1127   -0.2709 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.7039    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -1.4857    0.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    0.7422    1.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    1.4789    0.4488 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4626    0.9925   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    2.4714   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.1938   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    2.7416   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.1170    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    2.1516    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -1.2170    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.2405    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -1.4920   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    0.4767   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -0.7748   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.2095   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    0.9233   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    0.5576   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    2.9243   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    2.9813   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    0.7324    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.7438   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    3.8294   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    2.3725   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    2.3111    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    2.6804    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -2.1550    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.0332    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.9704   -3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.7483   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  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
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4129284

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
23
18
34
35
21
27
43
17
15
9
46
33
30
26
5
49
13
47
25
22
4
32
2
24
20
36
31
19
12
37
38
42
14
16
8
6
41
7
29
39
48
11
28
10
3
44
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
12 0.06
14 0.63
15 0.25
16 -0.01
17 -0.15
18 0.18
19 0.13
2 1.45
20 -0.15
21 -0.15
3 -0.65
32 0.42
33 0.15
34 0.15
35 0.15
4 -0.65
5 -0.52
6 -0.52
7 -0.79
8 -0.7
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
003F020400000001

> <PUBCHEM_MMFF94_ENERGY>
37.2736

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17313963943166044230
10764073 3 17549599261865195842
11640471 11 18193246758836334204
12173636 292 18191028004511470052
12422481 6 17477472111343326442
12633257 1 17385998408736693865
12788726 201 17907006627764779223
128993 33 17676763292360762740
13764800 53 17608647554866600922
13965767 371 17194570006993848331
14123250 116 18122063366784566796
14251751 93 18201167627928907869
14386348 128 17894631504161404428
14787075 74 17828192530922617311
14817 1 12529166145084336726
15534591 1 18338519745530649034
15664445 248 16404466904103909711
16945 1 18116705210362283034
17357990 137 18199451199825381203
18219364 16 17676758816682905005
18981168 100 17606107631672500692
20465049 17 18270133335034544693
21041028 32 17539962880303588314
21524375 3 18412544318784108351
23419403 2 17259971303413056003
23557571 272 17411034541882961710
238 59 17679827553636015327
25 1 18260830384574277082
2637199 183 18412554209898729092
2748010 2 15164855641865734663
298252 57 18131917043953147002
3060560 45 17845079680398545653
474 4 18335698304536811277
57100710 29 17844223178231399861
5845 1 9181924760809197354
81228 2 17173493859295321322
9981440 41 17549236573910807696

> <PUBCHEM_SHAPE_MULTIPOLES>
399.47
5.63
3.48
1.99
1.38
0.66
0.13
-5.12
1.29
-0.61
-0.25
-0.46
0.84
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.378

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$