9641270
  -OEChem-04192415273D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.9545    2.8574    0.0027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -1.6211    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    1.1409   -0.0025 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    0.9031   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    0.1316   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.0388   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.2408    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.1528   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -1.4122    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.1721   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    0.3118   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036   -0.0675    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.8094   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    1.1379    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    0.5394    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -0.8473    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.5845   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -2.3967    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.9525    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.0361    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365    0.4827   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310    0.4786    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    1.9168   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    1.9154   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    1.1512    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -2.6703   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9641270

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
23
26
14
21
24
22
13
20
12
9
19
11
27
6
28
4
5
15
3
16
10
18
2
17
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 0.41
12 0.18
13 0.47
14 0.18
15 -0.15
16 0.18
17 0.16
18 0.15
19 0.15
2 -0.18
23 0.06
24 0.4
25 0.15
26 0.15
3 -0.08
4 -0.46
5 -0.49
6 -0.62
7 -0.14
8 -0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 donor
1 5 acceptor
1 6 acceptor
5 3 7 8 9 10 rings
6 6 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00931D3600000001

> <PUBCHEM_MMFF94_ENERGY>
36.8393

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335141994819185316
10912923 1 18040434357013552744
10968037 39 18335139816817059663
11315181 36 18334014999110249637
11524674 6 16487256590670078183
12107183 9 17688024215574265176
12236239 1 17967250892653297188
12516196 113 18130786776370376792
13073987 5 18409728418229614578
13167823 11 18409165493898388186
13288520 33 18411136957365686047
1420 363 18202285814380435406
14251718 22 18409167718823101944
14251732 16 18411135879149800056
14251764 18 18201726176152767555
14508225 48 18336535110754636613
15196674 1 18338516339975238530
17834072 33 18408887360585549524
17844677 252 18412269441088738952
19433438 28 18272365386741778560
200 152 18273214196648597946
20645477 70 18411983521073980662
21236236 1 18342176640433872145
21267235 1 18410300228252252298
21426921 1 18409729522226607181
22896161 15 18410856603185529004
2297311 6 18342746216809616269
23402539 116 18411976967027395893
23557571 272 18342462512998275084
23559900 14 18340477945749170617
239999 70 18273219686534927654
3004659 81 18260546736518181360
335352 9 18410571795936845181
34797466 226 17774451581059358268
3545911 37 18412545401348066256
4214541 1 18410575050398727812
4325135 7 18334297600148756796
5104073 3 18342735170369840672
542803 24 13183019631376188530
559249 180 18335697183255051859
573450 72 18262511498818795416
6327066 14 17826788136799609477
67856867 119 18261958565246605812
7062679 117 18408044013417811158
7495541 125 17917708041452075768
77779 3 18410575063584056716
9709674 26 18410864234889350534

> <PUBCHEM_SHAPE_MULTIPOLES>
342.5
15.49
2.04
0.61
9.42
0.89
0
-4.65
0.02
-2.47
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.411

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$