146998
  -OEChem-12282222003D

 29 32  0     0  0  0  0  0  0999 V2000
    0.9019   -0.2081    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.9251    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.3533    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    0.4878    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.9370    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.1976   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.5908    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    1.0749   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    2.2404   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    1.1937    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.6611   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -1.4607   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    3.4391    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.4612   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -0.9473   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -3.5106    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    1.1692   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    3.2058   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    2.2747    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -2.7454   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -1.5390   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -3.6040   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    3.5066    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    3.5068   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    4.3187    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.9857   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -1.4865   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146998

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 2 3 4 5 rings
6 1 2 6 7 9 10 rings
6 1 3 6 8 13 14 rings
6 4 5 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00023E3600000001

> <PUBCHEM_MMFF94_ENERGY>
74.1845

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17257623653770003106
10411042 1 18266741272954675139
10608611 8 18408037407963818837
10967382 1 18338517546480837831
10980938 120 18410012169090495058
1100329 8 16391831814509194915
11471102 20 18410288129767106119
11578080 2 17271406207473502297
116883 192 18053101718243313047
12553582 1 18194686964429065435
13132413 78 18413672409019049677
13140716 1 18410572859949186770
13380535 76 18192427691424831418
138480 1 18410856538465808836
13897977 150 18337669831917064991
14178342 30 18269542987505789337
14790565 3 16181029043629038312
15042514 8 17112130742430607762
15196674 1 18410855473028920423
15442244 35 18268431239600511265
15536298 74 18343865524105053314
16945 1 18194401082936916550
193761 8 18122344567088936100
19591789 44 17545610414168067883
20510252 161 17694213375058967314
20559304 39 18410575114754230307
20645477 70 18409722981017574975
20905425 154 18341335474792905540
21267235 1 18339370673294838507
21501502 16 18411138047881366159
221490 88 18336273426269748667
23184049 29 18049156670755259890
2334 1 18338517542222780806
23419403 2 17680392643063372502
23463225 33 18409728435019164826
23557571 272 17624980435516182062
23559900 14 18411692167060130746
238 59 17830971980031142085
25 1 18335701697207378391
2748010 2 18410854382254907396
335352 9 18122626050576285117
34934 24 18339351981364668015
350125 39 17616540995796888201
352729 6 17545601617969290731
5104073 3 18410857664037417699
54173680 148 17401768519346270722
7364860 26 18412544340058491051
7832392 63 18341050731440865435
81228 2 17835527015844087298
9709674 26 18409451422930771275

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
5.05
3.42
0.62
2.97
1.09
0
-1
0
-1.58
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.416

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$