44368
  -OEChem-05112405473D

 35 39  0     0  0  0  0  0  0999 V2000
    0.4985   -0.1316   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    0.0106   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.0067   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.4302   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    0.8257   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -0.4890   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -1.5898   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -2.5500    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.7010   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -2.4036    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    1.8885    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.4267    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -0.9724    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    0.3683    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    0.2992    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    1.6644    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -2.0739    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -2.6065   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -3.5562    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    3.4190    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -3.2970    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    2.9259    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    2.4106    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -1.8395    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615    0.2109    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    0.4114    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821    2.5068    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -2.6277   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -2.6269    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946   -2.0421    0.0005 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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  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
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44368

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 0.14
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 7 10 12 rings
6 1 2 4 8 11 14 rings
6 1 3 4 5 6 9 rings
6 2 7 8 16 17 19 rings
6 5 6 13 15 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000AD5000000001

> <PUBCHEM_MMFF94_ENERGY>
80.205

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411692188630101019
10411042 1 17545883724380956359
10608611 8 18409446960332513589
10616163 171 18411983580934328487
10863032 1 18411981325680547305
10967382 1 18410856516953880196
11471102 20 18410570669473654516
11578080 2 16880181213840116006
11806522 49 18409448119752182951
12011746 2 18410294700914010404
12403259 226 18339356487160187249
12403260 363 18337666537360598863
12838862 33 18339059546048474128
13132413 78 18413107242804448957
13140716 1 18338791209175859482
138480 1 18122624946954669698
13862211 1 18410288108334798794
14223421 5 18410013226058774647
14790565 3 18337117881644609316
15196674 1 18410855464665767686
15442244 35 18267585693615297761
15536298 74 18342739593985623182
1601671 61 18410856538518504392
16945 1 18266741478959228102
17492 89 18411700980666338327
1813 80 17167867443405260580
19591789 44 18411136986655068518
200 152 18131346423683747437
20028762 73 18057883739285007047
20691752 17 17603867784241032179
20905425 154 18196655099212111740
21267235 1 18411146830773170262
21279426 13 18339082558430083302
21421861 104 17753046098998734226
221490 88 18409174328530182051
2334 1 18410855460165098048
23366157 5 18041564620401673362
23402539 116 18342450448413723342
23559900 14 18197494022326625646
2748010 2 18410858776291281310
335352 9 18266740186163529428
34934 24 18338229358507218775
350125 39 18410859901720620273
3545911 37 18410293593028933413
3680242 22 18190741934062359962
4214541 1 18410856547098032385
4280585 95 17695356867427148782
474 4 18040439914194623564
5104073 3 18410855455843757954
59755656 215 18408602539924222037
6138700 20 18338520725638072774
7364860 26 18340768156567470094
9709674 26 18410017645327375827
9981440 41 17327736704820454512

> <PUBCHEM_SHAPE_MULTIPOLES>
432.17
8.64
2.86
0.62
2
0.25
0
-0.17
0
-0.05
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.387

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$