9142
  -OEChem-05221303153D

 32 36  0     0  0  0  0  0  0999 V2000
   -1.4190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.2340    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.2340   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    1.2339    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.4216    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -2.4216   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.4215    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -1.2015   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    1.2018   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -1.2016   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.4086    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    2.4086   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -2.4085   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.4085    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -3.4033    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    3.4031    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -3.4032   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    3.4031    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -1.2106   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    1.2109   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -1.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -3.3436    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.3437   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -3.3436   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    3.3435    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  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  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9142

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
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
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
6 1 2 3 4 5 6 rings
6 1 3 7 9 13 17 rings
6 1 4 7 10 14 18 rings
6 2 5 8 11 15 19 rings
6 2 6 8 12 16 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000023B600000001

> <PUBCHEM_MMFF94_ENERGY>
79.3565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15816782797324791431
10608611 8 18410854360616553506
10616163 171 18339082695505097998
10693767 8 17191761811731860279
10863032 1 18411981360035095397
10967382 1 18338517550754842532
1100329 8 18194682553460326688
11578080 2 17273957194734842075
11680986 33 18410856538164966120
12553582 1 18410859862469698671
13140716 1 18410855498782867851
14178342 30 18338784663835870880
14223421 5 18410856593999527946
14790565 3 17327478311514709765
15196674 1 18410855460128161793
15375462 6 18338799038626920255
15442244 35 18338515244594833458
15536298 74 18342457041135606020
16945 1 18410856563934756870
17492 89 18410011048115561267
193761 8 18410856563934756871
19591789 44 18410578378903144355
20028762 73 16759456361824675310
20510252 161 18054795253966196704
20905425 154 18341900743817618118
21267235 1 18410582781245064486
21421861 104 18260826016197249610
21501502 16 18410575088958046212
221490 88 18409456881707227258
23184049 29 18411420600578292182
2334 1 17978229696529170438
23366157 5 18113618989219335638
23463225 33 18409729607545093724
23558518 356 18260832622088766553
23559900 14 18341607097388978024
238 59 17105053267945267613
2748010 2 18050567644562645533
335352 9 18266741277074653630
350125 39 18410017636568058041
43471831 8 18264765648248532266
5104073 3 18410856559639790544
589210 1 18410575084663078912
7097593 13 17970893471792713594
7364860 26 18412826884898744320
74978 22 18338797810255659020
7832392 63 18339359648018434914
8809292 202 18335706005133637179
9709674 26 18412266120720245158
9981440 41 18046624779339888456

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
6.37
3.54
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.661

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$