70972152
  -OEChem-04242414103D

 31 32  0     0  0  0  0  0  0999 V2000
    3.7386    0.8457   -0.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -1.2290   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    1.9766    0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    0.6825    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.7772   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -0.0179    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.0421   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.1559   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    2.1113    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.9868   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -1.1464    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    0.4352   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    2.6591    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -1.8220    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.2402   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -1.8743    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -1.3689   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.9904   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -3.0302   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -1.6180   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.7196    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.7455    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -1.5131    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    1.3108   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    3.6952    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -2.7000    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    0.1119   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -0.8370    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -2.2313    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -2.4726    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -1.8947   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70972152

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.3
11 -0.15
12 -0.15
13 0.16
14 -0.15
15 -0.15
17 -0.15
18 0.15
2 -0.73
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
4 0.31
5 0.09
7 -0.15
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
6 3 4 5 7 9 13 rings
6 6 11 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043AF2F800000001

> <PUBCHEM_MMFF94_ENERGY>
45.0604

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17096096899169102956
11796584 16 17821718451153407531
12032990 46 18411420635175342317
122479 349 10015576207934536236
12363563 72 18341621394955389230
12403259 118 10591764229640681414
12553582 1 18270981084327535142
12892183 10 13254800139730517317
13134695 92 18201151156740416349
13140716 1 18200880560963359104
13296908 3 18338796840104856993
13544592 145 18259977193916632831
13544653 18 18410859866901770676
13955234 65 17910396413713319009
14252887 29 17632026316189561652
14866123 147 17980767039133670009
15352361 1 18411418380328535602
18186145 218 17967522502617721133
18222031 100 17703792534944953884
193927 3 18341342093559411958
200 152 18410571764869805958
20281475 54 18410300219715195209
20374829 77 18334289842715445079
20645477 70 18339075012098781855
20671657 53 18412549829259089737
20832881 197 18411138035318114153
21250096 35 18412261727079243618
21501925 9 18340483383783869858
221490 88 18263650738957557603
23114952 82 18041842955530665285
23402539 116 18270112409800787158
23403322 49 18408603647662060023
23526113 38 18041564748928601648
23559900 14 18334850636837902920
27216 239 10591753286422564319
3004659 81 18186519887032496614
3421961 26 18341893043041554648
4921388 177 16226058820320516475
5104073 3 18343303656161677080
633830 44 13767932312145444198
76465 3 18271517689178448823
9709674 26 18116995687970306435

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.49
2.54
0.9
2.34
0.68
0
-7.72
-0.91
1.45
0.62
-0.24
-0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.599

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$