16226935
  -OEChem-06202408573D

 38 38  0     0  0  0  0  0  0999 V2000
   -2.8841   -3.6824   -1.1640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -0.0348    0.0818 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    1.0983    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -1.3160    0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -3.1264    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    1.6104    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -1.1314    0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.2764   -1.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    1.2023    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    2.3184   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.3125    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -0.1449    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    2.1688   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    0.4411    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.5255    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.7883   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    1.4742   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    2.5979    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -2.5150    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -3.2593    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    3.2847   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    2.5332   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    0.7000    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    0.7522    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    3.2240   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.5504    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    2.5574   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    1.9726   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279    0.4927   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    1.3148   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    3.2576    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    3.1549    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    2.3736    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -0.8066    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.2422   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.4070   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -2.6504    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -4.1753    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226935

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.29
10 0.37
11 0.37
12 0.12
13 -0.15
14 -0.01
15 -0.15
16 -0.15
19 0.57
2 1.45
20 0.35
25 0.15
26 0.15
27 0.15
3 -0.65
34 0.37
35 0.42
36 0.42
4 -0.65
5 -0.57
6 -0.84
7 -0.55
8 -0.98
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 donor
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00F79A7700000001

> <PUBCHEM_MMFF94_ENERGY>
50.1112

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 18339097998426282999
11578080 2 17415831655385726667
116883 192 18197785602912835214
121448 382 18197192820359091021
12553582 1 18047764981261395154
12715332 25 18265619792779377978
12759256 9 17472690335189452611
13134695 92 17407678880051261783
13140716 1 17402329773082600450
13583140 156 16661205836990946816
14178342 30 18338226159442256152
14790565 3 18122650278793795960
15309172 13 18265055734434672681
16752209 62 18189597479738854274
16945 1 18337670798364256576
17357779 13 18123173873576054567
18186145 218 18340770321769583644
18915476 22 17758394068244472261
19591789 44 18193849145227284659
20028762 73 18201448004011753799
20739085 24 17687773552667211552
21160774 45 18334852827497869453
21478907 32 18338229487494030883
21501502 16 18264216992052189184
22907989 373 18261678180753069892
23184049 29 18266180719797849906
23419403 2 17485625363614273937
23557571 272 18271536407078285228
2748010 2 17973734575262259265
3091708 16 8839993781548089297
58779409 54 18337092566510637694
59755656 520 18199756846951737345
633830 44 18058171618220998524
81228 2 18190180289678555123
9925002 15 17970647378619248997

> <PUBCHEM_SHAPE_MULTIPOLES>
384.76
6.72
4.32
1.45
7.38
3.55
0.61
0
0
-5.68
-0.06
-1.24
-0.73
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.089

> <PUBCHEM_SHAPE_VOLUME>
231.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
