67495
  -OEChem-05042401323D

 24 26  0     0  0  0  0  0  0999 V2000
    0.0001   -1.8160    0.5740 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3341    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.6463    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.6462    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.7529    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.7529    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    1.4263   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    1.4263   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -1.3473   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.3473   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.8275   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    0.8275   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -0.5589   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -0.5590   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4258    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.3517    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    2.5113    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.5112    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -2.4294   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.4295   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    1.4431   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    1.4432   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -1.0278   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -1.0278   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67495

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.2
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 -0.14
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000107A700000001

> <PUBCHEM_MMFF94_ENERGY>
38.1188

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339913823259043371
10608611 8 18410008874919514520
10967382 1 18410293588264376826
11132069 177 18412820291828604504
11471102 20 18411134736350642366
13221675 6 18412824685627783299
13296908 3 18201719569627863829
13380535 76 18408885157140862522
13571099 22 18342740693592164060
14144814 61 18410856546770751096
14325111 11 18409166610267949832
15196674 1 18410855460128194335
15442244 35 18122343484762374450
15536298 74 18343300366606864264
15775835 57 18260832561785150975
16945 1 18411136935104918155
18186145 218 18334294240719453004
19422 9 18201723933462401077
200 152 17846497032380286054
20201158 50 18341897380937482790
20361792 2 15123507012501702017
20523700 14 18335139803800113687
20645476 183 17603871147369658938
20645477 70 18342738485768393439
21267235 1 18411709772083954943
21501502 16 18410855430068665507
221490 88 18338524148209802578
231179 274 17385994057681296669
2334 1 18410574019511196209
23402539 116 18411410714022408836
23402655 69 18412262809252740412
23463225 33 18337669715784246874
23559900 14 18343018887831097552
25 1 18261110729652984867
2748010 2 17186158111338017747
2871803 45 18336537313713799071
3312278 4 18413110567293518465
353137 74 18409729517466981201
4028521 119 18187355515848247877
474 4 16806738463232966628
5104073 3 18410855460128169274
5262128 65 17916888832306444172
528886 8 18408317783033243472
57096353 35 18411136978080945717
69090 78 18343298184589684063
7364860 26 18200589340626647840
8809292 202 18335987557361938371
93112 12 18410855464428429988
9709674 26 18412269466710732846

> <PUBCHEM_SHAPE_MULTIPOLES>
291.96
6.68
1.85
0.75
0
0.19
-0.02
-0.42
1.73
0
-0.15
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.724

> <PUBCHEM_SHAPE_VOLUME>
156.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$