5280536
  -OEChem-06042102443D

 23 23  0     0  0  0  0  0  0999 V2000
    2.9078   -1.2507    0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.4685    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    0.0345    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -0.0707   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.4095    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.9225    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.9556    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.2945   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    1.8076   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.6057   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.1119    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.8419   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004   -0.5716   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -1.9887    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.9914   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.8724   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.6779   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.1766    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.0706   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -2.4617   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -2.4781   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.4283   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -1.6582   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280536

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.28
13 0.5
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
23 0.06
3 -0.57
4 0.03
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0050931800000001

> <PUBCHEM_MMFF94_ENERGY>
41.649

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413390942853644159
11471102 20 18408318904299295421
12032990 46 18337674118025498511
12346645 6 18343021120591586358
13571099 22 18411140251072819633
14251717 144 18410571794871390307
14252887 29 18408887351568165320
14325111 11 18409728499881322771
14576447 43 17984689272009297399
15442244 35 18340771438228764305
15536298 74 18413670218522158752
161256 15 18335979792551417644
16945 1 18338793545738535308
18186145 218 17967808349739322191
20339313 130 18413390921104468658
20645477 70 18410853261474626303
20871998 22 18269554940674281686
21501925 9 18410565167857918810
23402539 116 14764054620337519113
23402655 69 18411694401129069973
2748010 2 18264191548718597484
3071541 37 18262243325930923724
449060 62 18339924917359840512
5104073 3 18410856577552954203
522135 26 18410013238706234799
7364860 26 18343301500673630120

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.8
1.72
0.66
9.22
0.22
0.02
-2.12
0.07
-1.96
0.16
-0.16
-0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.785

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
