68203
  -OEChem-05092412543D

 70 77  0     0  0  0  0  0  0999 V2000
    0.7046    0.0002    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.0000    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.2252    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.2255    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.2257    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    1.2254    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -2.4509    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4510    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    2.4512   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -1.3122    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -1.3126   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.3126    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    1.3123    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -3.6761    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925   -3.6764    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3932    3.6763    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.8844    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -4.8846    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    4.8848   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    4.8847   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -1.3525   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -1.3533    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.3523    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -1.3521   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    1.3534    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.3526   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.3521   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    1.3521    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248   -1.4352   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -1.4361    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -1.4348    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247   -1.4348   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.4359    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    1.4351   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.4345   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254    1.4344    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -1.4763   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215   -1.4767   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6215    1.4764    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    1.4759    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -3.7560    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2391   -5.8251    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2379    5.8256   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    5.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -1.3463   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -1.3474    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040   -1.3460    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -1.3453   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    1.3475    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.3466   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    1.3455   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.3456    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -1.4840   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4687   -1.4833    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.4829   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7052   -1.5526   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050   -1.5530   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7053    1.5520    0.0011 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
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  2  4  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68203

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
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
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
40 -0.15
41 -0.15
42 -0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
70 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
6 1 2 3 4 7 8 rings
6 1 2 5 6 9 10 rings
6 11 23 25 31 33 39 rings
6 12 24 26 32 34 40 rings
6 13 27 29 35 37 41 rings
6 14 28 30 36 38 42 rings
6 7 8 15 16 19 20 rings
6 9 10 17 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
00010A6B00000001

> <PUBCHEM_MMFF94_ENERGY>
270.2711

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17979665366969169313
10439779 11 18268981158808065552
10675989 125 18192987132400761893
1100329 8 18410575084663078927
11513181 2 18202287978474838934
12788726 201 18409175394167030388
13140716 1 18410855412883521801
13811026 1 18410562990035192871
13911987 19 18335140860473254597
140371 6 18125442161652786804
14068700 675 18059001896045146477
14394314 77 18411422816782371960
14725015 67 18340761538730236066
14790565 3 18410580582221347713
15001296 14 18334016081869477556
15320467 1 18410575119043942282
15927050 60 17691693706677492205
16112460 7 18270975608449779811
19311894 1 18412823603249344799
19591789 44 18410578383198209090
20028762 73 18272646835764452599
20764821 26 18409736148701157766
20775438 99 17120253320578378503
21033648 29 18129932481283529073
21796203 349 17975734754496257977
23559900 14 18410286973977824272
24771293 8 18129372873179063120
24771750 20 17468489551809774852
350125 39 18410014295821954028
392239 28 18339082583798927778
463206 1 18408605889407810420
469060 322 18267600021594737833
508706 21 18113614595388774605
6004065 56 18268419299997876671
9961470 85 17257637934076292648

> <PUBCHEM_SHAPE_MULTIPOLES>
864.34
11.89
6
1.17
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
2054.558

> <PUBCHEM_SHAPE_VOLUME>
384.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$