70134024
  -OEChem-05142412033D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.2760    2.4281    0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.8536    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.9462    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.1503   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    0.1257   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.1235    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -1.2011   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.7944    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.5324    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -1.5302   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4438   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -0.3766    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    0.0668   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -0.6926    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -2.0035   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363    1.5707    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -2.5648   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    1.4312   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -1.3621    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    2.9696    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -0.0429    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -1.5767    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.1629    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.5167   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  3  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70134024

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.45
21 0.45
3 -0.43
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
042E290800000001

> <PUBCHEM_MMFF94_ENERGY>
36.1392

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17917424311696402624
12032990 46 18337956791709495915
12251169 10 18410572873298331502
13024252 1 17458346334321659433
13288520 33 18411419501008733031
13690532 89 18334294283943536399
13862211 1 18341611568698268823
15219456 202 17702954621085165311
17802600 8 18413384337252114688
17804303 29 18343022185701407464
17834072 33 18334017211909580660
18186145 218 17023177266788088054
18522853 276 18411979165807999608
19050596 39 18410013238906649384
19422 9 18334298669184136934
200 152 18260824903842709343
20279233 1 16774080674327691942
20510252 161 18201722803954749793
20871998 184 18202284693219807215
21267235 1 18408893940058916842
21339142 126 18272082795136556159
2297311 6 18201731634792404732
2306618 200 18130793308873365497
23402539 116 18201993335766039031
23463225 33 18408885109848665038
23557571 272 17916885542182465684
23559900 14 18411974793536755480
26918003 58 17967813872608407187
42 15 18409729543558557602
4214541 1 18410573938445010976
43471831 8 18335701577080936011
5104073 3 18411703200847062648
5374978 207 18412259571211233736
559249 180 18189326867193286746
573450 72 18263072237396776858
77779 3 18410576184770753684
9709674 26 18411989035490443238

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
9.12
1.61
0.64
8.4
0.57
-0.01
-2.58
0.92
-0.9
0.02
0.08
-0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.724

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$