3367772
  -OEChem-06192423183D

 38 39  0     1  0  0  0  0  0999 V2000
    6.7587    0.0410    1.2950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -0.2361   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -1.4867    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    0.0420   -0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.6443   -0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.6698    0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0119   -1.3744   -0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8818    1.1808    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -0.9418   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.1925   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964    1.8219    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -2.3302    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    1.4286   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -0.8882    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    1.5782   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -0.7386    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.4946   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.3200   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299    0.2223   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    1.7958   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    1.8052    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -1.8252   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -0.4681   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    0.1615    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390   -1.9147   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    2.5512    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    2.3341    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529    1.4463    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -1.9110    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906   -2.5477    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -3.2722    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    2.2910   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.8554    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    2.5441   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -1.6224    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    1.5743   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    1.2782   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -0.3596   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3367772

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
5
14
2
8
11
13
1
7
9
10
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.12
18 0.57
19 0.35
2 -0.56
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
4 -0.84
5 -0.55
6 0.28
7 0.28
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 10 13 14 15 16 17 rings
6 2 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0033635C00000003

> <PUBCHEM_MMFF94_ENERGY>
63.6782

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412544331806322703
10291535 26 16199881574941161929
10680689 15 16660359299094972447
10906281 52 18261973907101232862
11089746 13 17846490418394868529
11315181 36 18341610447278781061
12091667 2 17775283880673918478
12107183 9 17692818086266067802
12236239 1 18341896285947467708
12507557 5 17274823575263666193
12596602 18 17917991681324425354
12616971 3 17603874403081184164
12670543 26 8862671226652348504
13167823 11 18411419531247700862
13288520 33 18408040727567350431
13403585 85 17775282763866747560
13583140 156 15841544189038089095
13675066 3 18060140954866737820
13760787 5 17676493869025238180
13862211 1 18114176450115057338
14251764 18 18410293626871518697
15048467 5 17775283837866826336
15196674 1 18337393841291948484
15209289 33 18186524323527835755
17093844 174 18343578546979798705
17834072 33 18408888473040172988
17844677 252 18131073783022469048
1813 80 17676499302111232830
19489759 90 17418093204933499921
200 152 18412824720346178983
20612939 158 17967817205540127948
20681677 155 18411140199738953691
21033648 29 17203032041575243346
21150785 3 11815603203921592152
21267235 1 18337680805912103087
220451 1 18041001730862338530
221490 88 17971481933735360251
23402539 116 18407757040893511316
23466295 7 16372713975004629659
23522609 53 17897192215398638260
23559900 14 18342731948807076337
2916195 48 17632569474960056880
300161 21 18272366438755207412
34797466 226 16916794036744666132
3545911 37 18343024367866586177
4214541 1 18412547613251026957
4463277 17 18410294709820774236
5104073 3 18337957895067984584
559249 180 18409446977813108671
67856867 119 18340205314389872460

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
14.42
1.8
0.94
14.61
0.26
-0.13
0.54
-4.39
-2.3
-0.19
0.05
-0.04
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.681

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
