67651
  -OEChem-10101916143D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.6382   -0.6437   -2.1016 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    1.2207   -0.1959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -2.3413    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.5088    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.3212    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.1181    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.8677   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.3012    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.1339   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.1931    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.4519   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.7170    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283    0.6099   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    0.9370    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.6596   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707    1.1454    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.5216   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -2.3758    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    0.0330    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    2.5236   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -1.3334    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.7720   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.3539    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    1.7245    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
7
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.09
5 0.09
6 0.4
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 4 7 8 11 12 15 rings
6 5 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001084300000001

> <PUBCHEM_MMFF94_ENERGY>
47.7332

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 10737280260144548848
11471102 20 18335701615993363752
11543360 7 16200147742232701936
12236239 1 18060417980737449121
12251169 10 16443073806787055873
12491281 212 17846784000604370146
13764800 53 16443338733207341709
14289901 80 15285647581423975512
15219456 202 17603586287784242898
15309172 13 18187366514916705219
15342168 16 18188219783168909461
15653759 3 16587746425482729408
15775835 57 18273215274822773001
16945 1 18337393712437719826
17844478 74 17168147814554068829
1813 80 17623571952172623438
18175812 5 17385733473784294067
18186145 218 18410860927848499894
18219364 16 18113053843983894045
18534176 82 15626222429203616087
19049666 15 16734658655191354739
19868273 293 17275102812646557729
200 152 18341045307240276327
20112054 13 18114184124646628276
20645476 183 17703784825774128327
20645477 70 18262232219024384618
20871999 31 15985383387311669993
21486144 27 18259988180036936982
21650355 55 14634878569509582917
22854114 59 17967820435692786833
231179 274 18040996228719049448
23402539 116 15984821484866103905
23402655 69 18272931596343268660
23559900 14 15503216648742310882
25 1 18409448059601509282
27216 239 17676489488142914461
2838139 119 17975401435571424637
3082319 5 17632855326033642678
350125 39 17974581487115618832
474 4 18411982468226484552
4921388 177 16200439108318421109
633830 44 18199197199901948311
74978 22 18339923826453718352
77492 1 17988636342463934443
81228 2 17316489701452929955
83771 10 9727631709069150515
90316 7 14056719007195456575
9981440 41 17411309407094993408

> <PUBCHEM_SHAPE_MULTIPOLES>
308.86
7.37
1.58
1.21
2.84
0.4
0.24
-3.32
0.04
0.69
-0.13
-1.34
0.03
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.344

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$