7165
  -OEChem-10042217573D

 21 21  0     0  0  0  0  0  0999 V2000
    1.7615   -0.2932   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.9359   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.2582   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0548    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.1668    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.1127   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.7403   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.7046    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.5749   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -0.6662    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -1.2136    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    0.6459   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    0.6461    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    2.2389    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -1.8566   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    1.4119    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -2.6422   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -0.9841    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -1.8237    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -1.8238   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -1.0261    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.15
3 0.09
4 0.28
5 -0.15
6 -0.15
7 0.63
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001BFD00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3706

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18267044833069122436
11769659 78 18340763840130820311
12032990 46 18410298007796416778
12932764 1 17559397061492917284
13024252 1 15430038747282217977
13690532 89 18410571782144640103
14144814 61 18410573985325609074
14325111 11 18410575097595615968
14577589 140 18060698377244956078
16945 1 18410856551424368871
18186145 218 11746937547478702878
18511873 20 18412266120841122657
20201158 50 18343303651898500510
207724 885 18334298651661603793
20871998 184 18129947891863920599
21501502 16 18268434696933328333
22485316 2 18408881815872434578
23402539 116 17988635273555258501
23463225 33 18336828589652911230
23552423 10 18116714212697741725
23559900 14 18341326696544299570
2748010 2 18265610077515842469
369184 2 14620801491794671543
5084963 1 18343018921658131497
7364860 26 18197497535557132840

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.91
1.64
0.6
4.3
0.11
0
-1.84
0
-0.14
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.376

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$