6436246
  -OEChem-10012103033D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.3742    2.0812   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    0.1449   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -1.1547   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -0.0026   -0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -2.7448   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.2889   -1.2184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1647    0.9299   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.0490   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    0.5405   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    1.6820    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    0.1074   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    2.1882   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.0128   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.3235    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    0.6364    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    1.7943    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192   -0.2551    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.0568    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.7269   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -1.0513    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.0550    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -0.3279    2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -2.3820    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -3.1356    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    1.9205   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -0.1857   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.8375   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.0699   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.5398   -3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.9287   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    2.6025   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    2.0430   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    2.9629   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    3.2133    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    2.2901    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    0.5364    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -1.4899    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -1.0134    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    0.4086    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    0.1952    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -2.9939    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -3.5816    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -2.5287   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -3.9466   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436246

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.08
13 0.08
14 -0.15
15 0.03
16 -0.15
17 0.71
18 -0.18
19 0.71
2 -0.43
20 -0.14
21 -0.12
22 0.14
23 -0.29
24 0.14
3 -0.23
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
41 0.15
5 -0.57
6 0.28
7 0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 22 hydrophobe
1 24 hydrophobe
1 4 acceptor
1 5 acceptor
3 7 11 12 hydrophobe
5 1 6 8 9 10 rings
6 3 13 15 18 19 20 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0062359600000001

> <PUBCHEM_MMFF94_ENERGY>
83.9646

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18041002881281273595
11370993 144 18343871004536005969
11552529 35 17630323279815539783
11578080 2 15214397114630453573
11595378 159 15123509207230068194
11796584 16 17751627768234123586
12363563 72 17315067994822022619
12422481 6 16127544648698497798
12596602 18 16056301934162824702
12633257 1 18200891642136757531
12670546 177 12179847220836696937
12714826 92 17676486146731938501
12892183 10 17844815969527903825
13103583 49 18059595575809362107
13135754 10 17531828865491339953
13402501 40 18335143085266612195
13544653 18 18342174445156788932
13583140 156 17774156958781345457
13965767 371 14618866312859878835
14114206 34 16009018532386037055
14251751 18 17967526844930176970
14386348 63 18334571343398370162
14429115 67 18048315849762060523
14739800 52 14475805664036200330
14950920 106 17846225504754042659
15209294 21 15123508094865238648
16752209 62 16588572201944326971
17913733 40 17984976261919526536
1813 80 17095805541968444855
19078846 21 15195276534946742392
193927 3 17967825945787622459
20739085 24 17632589223320170016
231179 274 9871745806587550460
23559900 14 18186798088811676316
23598288 3 15069180048974795621
2838139 119 9151170914164623018
3737641 26 17629775483055319894
4015057 19 18198881743677463053
4921388 177 17676487198856735085
508706 21 18113333137355258099
5104073 3 17772176528318723386
5352402 22 18413111679679524666
602551 16 17749102301219186736
7471813 234 14057264386743572716
7495541 125 18187643635477228504
9709674 26 18338785780136977533
9981440 41 16056056649429889563

> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
10.78
2.8
1.92
3.38
1.18
-0.32
6.53
-2.52
-0.41
0.06
-1.58
-0.1
2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.14

> <PUBCHEM_SHAPE_VOLUME>
254.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$