25237319
  -OEChem-04262418443D

 28 29  0     0  0  0  0  0  0999 V2000
    4.1366   -2.9068    0.0361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.8881    0.0163 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.9585   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.1903   -0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    2.0180    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -2.0612   -1.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.0005    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    1.4855    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.7920   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.7159    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    2.2732    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.7139   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.7521   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.0536   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.1032    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.1410   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -1.2702    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -2.7225   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.2019    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    2.9057    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    2.9070   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    1.6092    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.2104   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    2.0512   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    0.1854    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -2.6813    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -0.1641   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067   -3.8024   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  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
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237319

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.12
10 -0.15
11 0.06
12 0.16
13 0.71
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.16
19 0.15
2 -0.08
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.37
5 -0.51
6 -0.62
7 0.09
8 0.3
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 2 9 14 16 17 rings
6 6 7 10 12 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0181174700000001

> <PUBCHEM_MMFF94_ENERGY>
49.3676

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412266142469128414
10764073 3 17900010186901971425
107951 10 17460043877074522179
11578080 2 17344894420958176841
11725454 13 14043533633996357315
12553582 1 18338524156667718906
12555020 224 18265885861745366813
13911987 19 17037816409609483669
14251705 54 18337959003454259482
14916288 52 18410296921338833714
14965852 173 18411699902317732473
15196674 1 18410293566979379386
15422964 175 17756998070581008627
15927050 60 16251943140757190972
17859628 97 18119248359477678027
19107657 46 18410294696698151118
20291156 8 18411703213937626962
20442098 301 18342457071105444552
20645477 70 18047176738081595639
20681651 13 17846779645460085530
221490 88 18409173238114579176
23559900 14 18339350976580269432
23728640 28 18341892940263013243
3084891 72 17979632338538832745
4921388 177 16877670084038046603
5309563 4 17905333171046705379
6138700 20 17906170655493601703
8809292 202 18336549292102943056
9709674 26 18411136930878483556

> <PUBCHEM_SHAPE_MULTIPOLES>
355.34
8.4
3.51
0.92
5.91
0.46
0
2.8
-0.01
-0.78
-0.02
-0.77
0.46
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.037

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$