5498518
  -OEChem-12282219383D

 39 40  0     1  0  0  0  0  0999 V2000
    2.5091    0.3981    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.4054    0.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9923   -1.0974    0.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1365   -0.7271   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.5078   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.0969    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    1.6383   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -1.6728   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    1.8131    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -2.1662    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    1.1085    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -1.0436    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -1.8286   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -0.1245    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    1.8859   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    0.5107    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.7755    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -1.5054   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.3479   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    1.2899   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    2.4476   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.9981    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.3263    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    0.6706    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.4658    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    1.4591   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.9763   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    2.8939    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    1.6290    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -2.8153    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -2.8033    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -0.5097    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.4846    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.5268   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -2.2772   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.5432   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    2.8091   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    1.3193   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.1480   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5498518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
4
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0053E69600000001

> <PUBCHEM_MMFF94_ENERGY>
40.9255

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342745139173686787
11680986 33 18268994176933248938
12077114 3 18336257990135577234
12138202 97 18409166614568152981
12186901 62 18192176917253946742
13380535 76 18265609897100952713
13538477 17 18186800309673277738
13764800 53 18337118933399140305
14251711 518 18123752221076597010
14817 1 14830815024618746079
15309172 13 18059590108252566867
15490181 8 18125454020147434832
15775835 57 18060139842728729343
15852999 172 18264481789533375673
15881359 60 18271522095651195043
16945 1 18336557014253707354
17846911 113 18412540990284823777
18186145 218 18268715995795384717
20511035 2 18268990886698013390
20645476 183 17895206492786629094
20871998 184 18270972369891418135
21296965 12 18411420605152912335
21524375 3 18339632344134597173
21947302 44 18195812864604725559
22802520 49 18055940734665644062
2334 1 18340493278660610616
23419403 2 13097836020091476241
23493267 7 18260559904666403978
23559900 14 18341622456746033646
25 1 18121500155170449597
2748010 2 18341345391592784471
81228 2 17556852847500531174

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.88
2.42
1.26
1.53
0.12
0.18
-2.02
-0.36
-1.11
0.43
-0.13
0.41
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.967

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$