65959
  -OEChem-04172422143D

 36 38  0     0  0  0  0  0  0999 V2000
   -5.1318   -1.5235    0.3729 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.0758   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    0.3482   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4605    0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.0442   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -1.9130    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    1.6615   -0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.0122    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -1.1858    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    1.0988   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -0.0575   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.4102    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.4305   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    2.0264   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    2.3616    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -3.2188   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    0.0830    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    2.4771    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.3279    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    1.3388    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -0.2889    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    0.6205   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.8449    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -0.8924    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.9749   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    3.2763    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -3.8734    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -3.0982   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.6749   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    3.4567    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980    1.4609    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -0.4803    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.2389   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    0.1635   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    0.8355   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304    1.5817    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  ISO  1   1 123
M  END
> <PUBCHEM_COMPOUND_CID>
65959

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.02
11 0.09
12 0.14
13 0.54
14 0.04
15 -0.15
16 0.3
17 0.08
18 -0.15
19 0.81
2 -0.57
20 -0.15
21 0.28
25 0.15
26 0.15
3 -0.43
30 0.15
31 0.15
4 -0.57
5 0.33
6 -0.66
7 -0.57
8 -0.33
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
3 5 7 14 cation
5 5 7 8 12 14 rings
6 10 11 15 17 18 20 rings
7 5 6 8 9 10 11 13 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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000101A700000001

> <PUBCHEM_MMFF94_ENERGY>
69.0569

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979354493089393367
10493431 412 18339927008776824673
10616163 171 18410294692556418027
10967382 1 18194964033270100521
11578080 2 13613147407684113608
11680986 33 18124601873425260703
12236239 1 18040434382751493376
12390115 104 18129112142498746705
12553582 1 18336813286536606106
12715332 25 18272090551768631015
12838862 33 18338498765169757253
13140716 1 17616247422023905537
13288520 33 18412546530586861557
13544592 145 18130235835483235878
14251751 93 18410573968435903063
14790565 3 18336271167449136844
15042514 8 18194686088751921059
15196674 1 18337390435583368754
15209289 33 18408602578077676643
16945 1 17762615496872475025
17804303 29 18342738528686359081
1813 80 17313109601425360662
19591789 44 18339079289849519091
20028762 73 18201156676106052351
20261772 1 18341617057544842099
20775438 99 16186033547817660399
21236236 1 18411700984575202816
21267235 1 18336835280963915155
2334 1 18194399129190968581
23402539 116 18341608230706397957
23557571 272 18131073753047173578
23559900 14 18131345332999782240
2748010 2 17689430486856983685
335352 9 18410572908111705325
34797466 226 17632025251512939004
34934 24 18115584838015007984
350125 39 18410293627272757233
4214541 1 18412262830917662592
484989 97 18191576666174931911
5104073 3 18338513041155084376
5265222 85 18272096058507249756
59755656 215 18412545397164239431
90525 40 18411981343345700311

> <PUBCHEM_SHAPE_MULTIPOLES>
432.13
11.13
2.87
0.8
13.97
0.45
0
-0.19
-0.37
-2.56
0.3
-0.12
0.21
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.211

> <PUBCHEM_SHAPE_VOLUME>
246.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$