3565057
  -OEChem-04262409443D

 29 30  0     0  0  0  0  0  0999 V2000
    0.0274   -3.1888    1.2048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -1.2941   -1.2595 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -2.7111   -1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.3101   -2.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    1.8305    0.4506 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8438    2.3086   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -0.9403   -0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    1.4241   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    1.5820   -0.2234 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7506    0.5003    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    1.9716    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.3511    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    2.5185    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.9682   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.1473   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.7925    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    0.4442    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -1.4957    1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -0.3774    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.1365    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052    0.2745    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    2.1115    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.4565    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    3.4002    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    2.7905   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.7407    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.7888   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -2.1256    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.1772    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 14  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
3565057

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.06
12 0.63
13 0.25
14 -0.01
15 -0.15
16 0.18
17 0.13
18 -0.15
19 -0.15
2 1.45
26 0.42
27 0.15
28 0.15
29 0.15
3 -0.65
4 -0.65
5 -0.52
6 -0.52
7 -0.79
8 -0.7
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <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
5 8 10 11 12 13 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0036660100000001

> <PUBCHEM_MMFF94_ENERGY>
32.3238

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.775

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 16173399527563176248
11127187 94 10015325527693749579
11221954 11 18342743974778990305
11640471 11 16917344818601810364
12077114 3 18336259132670893424
12633257 1 18040985242214078512
12892183 10 17968934326907961056
13004483 165 17690266532037733994
13134695 92 17768538187806659406
13294875 104 17971196915226293403
14178342 30 17748836189557155043
14817 1 12262125943791740030
15295992 7 18265066734109194283
16945 1 18044664332442527166
17349148 13 17023189344774513059
18219364 16 17917155016862113984
18981168 100 18056509242232750417
21296965 12 18057889236916205814
21475661 188 18265326210084761533
21524375 3 18341038687999172101
21713013 43 9799421048055880400
21731228 192 18410004464151333170
21731516 1 13334723657365486626
23526113 38 17979381688420950198
23557571 272 18263383515099086003
23559900 14 18043269984384576783
27216 239 18054501675940158704
2748010 2 18116739377296562695
4463277 69 10665529447431871993
474 4 18342174419376695489
7097593 13 17895180156500838160
7364860 26 17901949643266274091
81228 2 17974039372402543715
90316 7 17899987328447964947

> <PUBCHEM_SHAPE_MULTIPOLES>
358.31
6.33
3.2
1.64
1.79
0.61
0.44
-5.79
-2.53
-0.92
-0.1
0.31
0.59
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.81

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$