13076
  -OEChem-09292108563D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.2252    0.7061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.7061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.7061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.3937   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.3929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -1.3929    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.3929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.8988    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.8986    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.6956   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    2.4742   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.4741    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    2.4742   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -2.4742    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    3.3309    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    3.3285    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    3.2778   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -3.2773    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -3.3302   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -3.3293   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    1.2383   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -1.2384    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    1.2382   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -1.2384    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13076

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 0.14
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
20 0.15
27 0.15
28 0.15
29 0.15
30 0.15
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 5 6 rings
6 1 2 7 8 13 14 rings
6 3 4 9 10 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000331400000001

> <PUBCHEM_MMFF94_ENERGY>
67.9369

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.275

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338224994989569483
10608611 8 18410852165888603041
108231 29 18271525385327287624
10967382 1 18410573980893569510
11132069 177 18412257328953384008
11471102 20 18410569565962491069
11680986 33 18050286173954865849
11806522 49 18339637957936648919
12032990 46 18410580586516276035
12382932 28 18412263908790585953
13132413 78 18412265055657948637
13140716 1 18410573942201778624
13221675 6 18410573989451823106
13380535 76 18410573989446834179
14144814 61 18410855473013063834
14325111 11 18410575088968706144
14614273 12 18116146684488706709
14790565 3 18338815462572219972
15196674 1 18410573985151451141
15309172 13 18411708689973554299
15442244 35 18122062005501349970
15536298 74 18343302565656487046
16945 1 18410855464423129094
18186145 218 18412267203120101316
193761 8 17689997838613741581
19591789 44 18410857663447034243
200 152 18131060559477183903
20510252 161 18272088271125276920
20511035 2 17769373056397270172
20645476 183 17896619451233266630
20905425 154 18053102817887212398
21029758 11 18342451577990349321
21267235 1 18410583880756471398
21501502 16 18410856555344822272
21634736 98 17840289340344206903
2334 1 18410575119022817287
23402539 116 18271516563780777822
23419403 2 15970105810218218235
23463225 33 18408603647587869196
23559900 14 18343302574895391588
2748010 2 18410575088958046318
335352 9 18050285860342989246
34934 24 18410846668330126378
43471831 8 18335699378041661362
5104073 3 18410575093253014504
528886 8 18411414003445170090
537710 114 18409173228876148948
53812653 166 18342453776739175088
54173680 148 18048880985167974795
589210 1 17690280829719189025
69090 78 18342452672890427319
7364860 26 18125159338062204686
84936 31 15983701009650714742
8809292 202 18261116283088078715
9709674 26 18340492252427664766

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.84
2.64
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.175

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$