71491869
  -OEChem-04232415563D

 39 41  0     0  0  0  0  0  0999 V2000
    6.8303    1.8285   -1.1351 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    1.7996    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    0.1540   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -1.0124   -0.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -0.8811   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -1.8000   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836    0.6607    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.2023    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    0.8059    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.3416   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    0.6490    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    1.0641   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412   -0.3767    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -0.3198    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.2764    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -0.2395    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -0.1956    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    0.8150   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.1635    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    0.8580   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -1.1206    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775   -0.1097    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.3597   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508   -1.4908   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -2.4508    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -2.4168   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    1.5519    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -2.2667   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    1.5774    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6836    0.2090   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519    1.7676   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    1.5582   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987   -1.2784    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2751   -0.6841    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7280    0.0375    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    1.5767   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.9576    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410   -1.8741    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -0.0761    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71491869

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.3
11 -0.15
14 0.02
15 -0.02
16 -0.07
17 0.07
18 -0.15
19 -0.15
2 -0.57
20 0.19
21 -0.15
22 -0.15
28 0.15
29 0.15
3 -0.66
36 0.15
37 0.15
38 0.15
39 0.15
4 0.05
5 0.3
6 0.26
7 0.3
8 -0.24
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
3 7 12 13 hydrophobe
5 4 8 10 11 14 rings
6 17 18 19 20 21 22 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0442E11D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.2118

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335144202479848387
10595046 47 18410854382761452442
106641 1 17676494981822473411
10912923 1 18408600371134639986
10968037 39 18202282507424305639
11315181 36 18202565098375147217
11524674 6 14979954791880832285
12091667 2 18260828198905532135
12107183 9 17690842259929609882
12236239 1 18333730225735669286
12390115 104 17131284441635058681
125118 31 17822009783417893548
12516196 113 15357698586839620766
12596602 18 17967253104450639987
13167372 99 18187926140934918956
13533116 47 18261105237144428114
14251764 18 18411418436152333687
14251764 46 15864070966541638539
14933364 13 17821728325414790660
15183329 4 18202563977467992272
15348495 7 15213312962190874780
1577012 14 18408882971308366694
15849732 13 17967533476095664959
17844677 252 16988562429259497024
19489759 90 17632857520735654627
20281389 69 18408602556930322936
21033648 29 16515951658153593892
21267235 1 17917145118022903575
220451 1 18343018900057045126
2215653 11 16343706538838594022
22224240 67 16081088194743880203
23081809 10 18410566314699011598
23402539 116 18060410331395413999
23536379 177 18113334202179391634
23559900 14 17703216429533247785
29717793 49 18342459236592115750
300161 21 18408881850274312466
3004659 81 18343303622904737822
335352 9 18131627899119588933
34797466 226 16702024205903836168
3545911 37 17918275337595811178
397830 11 15792877665794746528
4073 2 17603873351231207746
542803 24 18410292519466392510
59755656 215 16343989100315423910
59755656 520 17749387083484882427

> <PUBCHEM_SHAPE_MULTIPOLES>
429.64
20.83
1.47
1.03
11.58
0.02
-0.02
4.2
-0.66
-0.01
-0.16
-0.43
0.1
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.959

> <PUBCHEM_SHAPE_VOLUME>
238

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$