9176
  -OEChem-10231901583D

 36 40  0     0  0  0  0  0  0999 V2000
    1.2587    0.1837   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.1836   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.5939   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    1.5939   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4784   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -0.4888   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -0.4889   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2734   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.2835    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.3231    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.6777    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.6777    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -1.8978   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -1.8979   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.3402    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -0.3402    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -2.5059   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -2.5060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -1.7266    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -1.7267    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5647   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    3.4115    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    3.4115    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    2.2838    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    2.2839    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -2.5616   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -2.5616   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    0.2546    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.2544    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -3.5892   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -3.5893    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -2.1940    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -2.1943    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9176

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
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
33 0.15
34 0.15
35 0.15
36 0.15
5 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
6 1 2 3 4 5 8 rings
6 1 3 6 9 11 13 rings
6 2 4 7 10 12 14 rings
6 6 9 15 17 19 21 rings
6 7 10 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000023D800000001

> <PUBCHEM_MMFF94_ENERGY>
82.0927

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412827979736032087
10622 236 17270300339790455639
10693767 8 17983838246253157975
1100329 8 16825025132123981083
11405975 8 18341897363789353417
11963148 33 18048310347381862458
12107183 9 17979640030682121089
12403259 226 18410569591400784292
12633257 1 18271537394477541441
13140716 1 18342459196872039985
13167823 11 18410854360616878307
13533116 47 18342737472530222411
13544653 18 18335426811021768515
13583140 156 17846201298207579144
138480 1 14880034022290729824
14341114 176 18411986857608974081
14866123 147 17478334128163875936
15196674 1 18410573985151730469
15320467 1 13871227512486834054
15352361 1 18410573985188595271
15442244 35 18411139095536946784
15536298 74 18413106173658304928
15927050 60 17766558337496859492
17492 89 18410293631209392139
17857418 61 18411134740408466579
1813 80 17458062676895187404
19141452 34 18338239241454209929
19591789 44 18410854364911787139
200 152 18273213097026239297
20028762 73 18201433705232572430
20261772 1 17917708032667124854
20281475 54 18410578387498587572
20645477 70 18334855056401214674
21065198 57 18411418397286878217
21267235 1 18410864260516378658
21279426 13 18335976489995815477
21673915 165 18410855486119628642
21792934 111 18412820297009873433
221490 88 18408890667504463730
22393880 68 17968646143086890493
23522609 53 18122379892884514852
23559900 14 18411410717848254449
239999 70 18202009867300902692
2871803 45 18261106400278432259
3004659 81 18187362138350331142
314194 84 18197499734754364195
335352 9 18410855422312466933
3421961 26 18340484555977742912
350125 39 18411421712932812068
4073 2 18115030813050970978
4214541 1 18410856525480576225
46194498 28 17314785407348575677
463206 1 18267866279497562895
5104073 3 18342738507248349232
559249 180 18263358097113213675
633830 44 16805612451192990380
77779 3 18410575084663124388
9709674 26 18334861666071209243
9981440 41 17470168519245968744

> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
11.19
3.05
0.62
0
0.07
0
6.08
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1051.995

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$