715091
  -OEChem-06192423163D

 33 36  0     0  0  0  0  0  0999 V2000
    1.9331    1.9183   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    2.5884   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.8672    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -1.1513   -0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.2516   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.0716   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.4407    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    0.3595    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -0.7338    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.8815   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -0.9010   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -1.4425    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -1.1081    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.6716   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    1.2306   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.8789    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.2257    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -1.7048   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478    0.0651    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -1.2039   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -2.1807    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.7741    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.7732    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -2.4844    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    2.2681   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    1.8641    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374    0.4924    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -2.6923   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396    0.4283    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904   -1.8131   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -2.5732   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254   -1.8017    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -3.0050    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
715091

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
10 0.08
11 0.23
12 -0.15
13 -0.14
14 0.71
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 0.15
23 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
4 -0.57
5 0.06
6 0.14
7 0.03
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
3 3 4 6 cation
5 3 4 6 8 11 rings
6 1 5 7 9 10 14 rings
6 7 10 12 13 15 17 rings
6 8 11 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000AE95300000001

> <PUBCHEM_MMFF94_ENERGY>
60.1152

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341332309307082005
12107183 9 17765439738248385091
12236239 1 18343866627927368859
12516196 113 18342455958640544672
12596602 18 17632577175530684562
13073987 5 18341333378843674745
13167823 11 18412543232120764303
13288520 33 18410856555983242759
13533116 47 18411699885723133722
13551218 46 18341050731124848159
13685833 64 18260553333572429363
13862211 1 18410008827627453474
14341114 176 18410298033824638011
14739800 52 17273690056259459992
15196674 1 18411418418676818444
15788980 27 18259705596979613461
17492 89 18122062267779698195
17834072 33 18341332266204311327
17844677 252 18410299094433828569
17857418 61 18341610438615129935
1813 80 17603585231544366748
19141452 34 18343581858552779079
19489759 90 16415482636572732819
19784866 140 17749385927869017690
200 152 18343864446263337003
20028762 73 18341889671899311934
20612939 158 18114466759275247173
20645477 70 18408603652241915966
21033648 29 17458889531567850533
21065198 48 18343305872385965121
21267235 1 18410300181461370646
21641784 216 17677065559337795700
221490 88 18045789141395989347
22950370 63 18409450288752742006
23402539 116 18342735209077189231
23522609 53 18120969206718287652
23536379 177 18413108355332743555
23559900 14 18338790238919438881
25147074 1 18264507121673019892
2871803 45 18040994025543173610
3004659 81 18187365415937885694
314194 84 18411699923787339755
335352 9 18410855439376116197
3411729 13 16772376534589999200
34797466 226 16702029733110008008
351380 3 18334856091462355666
4073 2 18115029739583596514
4214541 1 18412545397169221505
4463277 17 18410294713836056140
46194498 28 17168704261937573764
465052 167 18413111667037644694
5104073 3 18272374208636032731
542803 24 17489591168737491579
559249 180 18412260606630817039
67856867 119 18271242858294780697
7495541 125 17560796675396908515
8863177 126 17823433758576873515
9971528 1 18261390091558884316
9981440 41 17113532074427317689

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
13.94
2.05
0.68
2.28
0.32
-0.02
-5.88
-1.39
-1.19
0.15
0.21
-0.02
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.822

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
