13258
  -OEChem-10111919533D

 27 29  0     0  0  0  0  0  0999 V2000
    0.5019   -0.1222   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    0.7290    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -1.1401   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.2752    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.8511   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    2.0343    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    1.4947   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    0.4669   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    0.5192   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.7668   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -1.9609    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -2.1884   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    3.3076    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    2.8872    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    2.5230   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -2.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.7112   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    1.3638   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -2.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -0.9127   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -1.6179    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -2.7616    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -2.3724   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
13258

> <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
5 -0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000033CA00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1642

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851087941540997
10618630 7 18410012139131238524
10967382 1 18266741474653743782
11132069 177 18411694387510750080
11471102 20 18410005580927154717
11543360 7 15575007198766814331
11578080 2 17242426388459098108
11769659 78 18411697694640868534
12032990 46 18409733962684305291
13140716 1 18411704265961904843
13296908 3 18409729577438339003
13583140 156 14333124122763220503
14115302 16 17895204306627390999
14144814 61 18411701010466423443
14576447 43 17983848166909660567
14790565 3 15965703972021164124
15196674 1 18410575084726382437
15375462 189 18186803534798396843
15442244 35 18411984628557909792
15536298 74 18342738537661058208
16945 1 18338517409047289028
17804303 29 18341898429083407430
18186145 218 17676200277803386231
193761 8 17402049998649116453
19591789 44 16540470414817325816
200 152 18060126657506159079
20201158 50 18336826497739873115
20510252 161 18200309909906527832
20645477 70 18410851088120954327
20871998 184 18201998781151593599
21267235 1 18410583898010239091
21501502 16 18411706473686085256
21501925 9 18410564098595730338
21634736 98 18335990822037892454
221490 88 18263088875715290730
22721475 48 18412268328285455676
2334 1 18338799034326691087
23402539 116 18270951346095121815
23463225 33 18410857680647365932
23559900 14 18340762651163188688
2748010 2 18411133670945597349
3091708 16 9137491945279127360
335352 9 18266741273027742589
34934 24 18340196505015607861
5104073 3 18411700980306623227
7364860 26 18197497543856845680
8809292 202 18334581221865725930
9709674 26 18337393841434697994

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.17
2.41
0.62
0.8
0.32
0
-2.87
0
0.19
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.172

> <PUBCHEM_SHAPE_VOLUME>
151.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$