84398
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.6111   -0.9526    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.0365    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.5492    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.3084    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -2.3777   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -0.4124   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.3335    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.6783   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    2.1909   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6269   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.2572    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.5054   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -2.0470   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -1.0282    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -1.6054    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -2.3754   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.9840   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.9032    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735    0.4718    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -1.1620   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -0.1654   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.7847    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250    3.2563   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    2.3171   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    3.6397   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.6899    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.3847    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -2.1849   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -2.9374    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790   -2.3300   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -1.3193    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  3  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84398

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 0.14
11 -0.18
12 -0.29
13 0.14
15 0.15
2 -0.14
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.15
4 0.03
7 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
3 1 5 6 hydrophobe
6 2 3 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000149AE00000003

>  <PUBCHEM_MMFF94_ENERGY>
37.7507

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459982491863243
10989021 7 18410856559871976160
12032990 46 18408606959292744515
12138202 78 18337670913948396588
12553582 1 18338244777635535970
13380535 76 17829885791217805200
14911166 2 18191578653990149509
15279308 51 18271803583597411791
15442244 35 18412548708494080793
16945 1 18411141359069114313
17990270 104 18192710261697336859
18186145 218 17676477376693628031
18619055 16 18340484594716727583
19021347 11 17906453581831518276
193761 8 18410294713498848744
20645477 70 18264198291980931767
20671657 53 18410294692028683061
20711985 365 18410856525617875717
20871998 184 18057038017352995638
20871998 22 18410854369464983616
20871999 31 18190462666688094756
21296965 67 18411417267826121202
21501502 16 18412554205677971985
21650355 55 18121488069327241930
221490 88 18191311687207535075
22213442 358 18411139117470563222
23114952 82 18040991903323233173
2334 1 18121781891976459611
23402539 116 18125990577484364559
23552423 10 18263084473352407833
23557571 272 18128825145006145262
23559900 14 17980473470120429810
23598294 1 18047467825137170810
2748010 2 18335693975067520965
3071541 250 18409457993924259396
43471831 8 18050286174334888240
58554843 112 18054787544420434576
7364860 26 18341049734992933912
81228 2 18194692457908105930

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
5.66
2.92
0.66
0.67
0.71
0
-4.26
-0.51
1.28
-0.23
-0.06
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.302

>  <PUBCHEM_SHAPE_VOLUME>
153.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
