189903
  -OEChem-04242409353D

 44 46  0     1  0  0  0  0  0999 V2000
    1.0167    2.4197   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.6648   -1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -0.3873    0.1942 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4121    1.5669    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.2207   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9769    0.2058    1.2325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4082    0.5343   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -0.7158    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -0.6766   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    0.2555   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    2.2998    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    2.5392    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.6809    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.5328    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.2388   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.5832    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -1.9528   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.6673   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.5761    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   -0.8649   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075    0.0217   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    0.4139    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.2205   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    1.2586   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -1.7519    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.4000    2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -0.9224   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -1.5408   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    1.7591    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    3.2852    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    2.4561    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    2.1565   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    2.7288    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    3.5078    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.2756    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -2.3965    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    2.9291   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    0.9300   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -2.2985    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -2.3348   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -2.8012    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -2.2861    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -1.3558   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    0.8089   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  3  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189903

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 -0.14
13 -0.14
14 0.27
15 -0.15
16 -0.15
17 0.2
18 0.08
19 -0.15
2 -0.53
20 -0.2
21 -0.18
3 -0.81
37 0.4
38 0.15
39 0.15
42 0.15
43 0.45
44 0.18
5 0.42
6 0.27
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 21 hydrophobe
1 3 cation
3 4 11 12 hydrophobe
6 10 13 15 16 18 19 rings
6 3 4 5 6 7 9 rings
6 4 5 6 8 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002E5CF00000001

> <PUBCHEM_MMFF94_ENERGY>
64.6522

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.204

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18261954029438783316
11578080 2 18336808853967580028
12011746 2 14189579675537082154
12035759 4 17823127935113491355
12403259 118 11312063119102671043
12553582 1 18411707594704484355
12633257 1 14117523172400326951
12714826 92 17775002345557200458
12788726 201 18339925905128238571
13134695 92 18059288885433330801
14787075 74 18198912603043553216
16752209 62 18340201891231813627
16945 1 18042138698435601640
17349148 13 16558470902629408423
17980427 23 16558762234413599985
1813 80 17703792535060965702
18222031 100 17561360703550755079
19862831 5 18113898277741441379
200 152 18260832592156169362
20600515 1 17131286769064097259
20626108 58 17702372043716991135
21250096 35 18342735226109800391
21296965 67 18344144808426838584
21637258 2 17560803195711580510
22112679 90 17914365508702267073
23184049 59 11240009927468946898
23419403 2 18125124286834056576
23557571 272 18130216074248815458
23559900 14 18338230574025401984
25147074 1 17896319100276171074
2838139 119 14201684229708860254
3323516 105 17603862347044784551
347723 3 16225757515147288800
465052 167 14979955908250873943
6442390 28 16408200381493094817

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
7.72
2.31
1.58
3.93
1.3
-0.17
-4.85
3.08
0.37
-0.52
-0.51
0.23
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.861

> <PUBCHEM_SHAPE_VOLUME>
228.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$