122485
  -OEChem-10012102403D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.3165    0.3594   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -0.0114    0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2049    1.2720    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    1.1769    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.0089   -0.0526 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3168   -0.0183   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.2558    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.2515   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.2757    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    1.2610   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -1.2476    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -0.0201    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    1.4746   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    2.1355    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.0716    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.1170    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -0.0611   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -2.2232    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -2.1943   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    0.6192    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -1.0615    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -0.5801    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.4341    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    1.2008   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    2.1407   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -1.3664    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -1.1611   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.1695   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.4197   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122485

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
18 0.15
19 0.15
2 0.14
29 0.4
5 0.42
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001DE7500000002

> <PUBCHEM_MMFF94_ENERGY>
19.4177

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11312056526205987347
12032990 46 18409739447315513283
12423570 1 17680985507210984313
12897270 3 18335981991194761084
12932764 1 17530683186648000194
13024252 1 14851607691358213113
14325111 11 18410578378950584752
15310529 11 17240475918580406761
15775835 57 18336271222919318588
16945 1 18272365382224901160
17844478 74 17967822660406685825
18186145 218 18408889520721834924
18619055 16 18410004442734499428
20201158 50 18343021073521279190
20653085 51 17385444284682459668
21028194 46 18041001726045190190
21293036 1 18337945783507706933
23235685 24 18413671326818906505
23402539 116 18130779040785954686
23402655 69 18196918995600440709
23463225 33 18339083692143355906
23552423 10 18335139799900992994
2748010 2 18267585891231447938
3248919 1 18202560674854309042
369184 2 18410857667757195730
5084963 1 17749399143362093758
528886 8 18343021124628155819
57812782 119 17530682117121944106
63268167 104 18409728473805771904
7364860 26 18272654545973786858

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.49
0.84
1
0.01
0.15
0.12
-0.01
0.57
-0.08
-0.44
-0.07
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.538

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$