7469
  -OEChem-04232419033D

 18 18  0     0  0  0  0  0  0999 V2000
    3.4769   -0.0646   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    1.1402    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    0.0475   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.1790    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.2361   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.0867   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -1.2166    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -0.0278    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -1.2211   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -2.1291    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    2.2027   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.1781    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    2.1278   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.7962   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.0034   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7957    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7469

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
18 0.45
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.42
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00001D2D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5293

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411408535978195619
12032990 46 18412270536241842550
12897270 3 18410007754138460383
12932764 1 17385718076052159829
14128692 85 18342739675563673575
14325111 11 18410575110543814880
16945 1 18410573950828688004
193761 8 17474106501712616678
20201158 50 18408602556745537691
21040471 1 18338797943594882468
23235685 24 18410288103807391592
23402655 69 18268413652327093813
23552423 10 18333453148778953111
2748010 2 18338796852493951748
29004967 10 18409452466142912106
5084963 1 18270965751230679673
528886 8 18411131407561109921

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.43
1.47
0.6
0.28
0.02
0
-0.32
0
0.25
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.637

> <PUBCHEM_SHAPE_VOLUME>
111.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$