101708
  -OEChem-09042108413D

 39 40  0     1  0  0  0  0  0999 V2000
    0.2582   -0.3264    0.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5065    0.3917    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8525    0.7310    1.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1682   -0.0053    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    1.1218   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -0.5250   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.7978   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.4649   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -0.8783    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    1.9365   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -1.7060   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    0.2795   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -1.2732    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    2.7475    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.8269   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.7721    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.1598    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.2693    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.6953    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -0.6432    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.4202   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    1.8178   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -1.2699   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -2.1354   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -0.2551   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.5354    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    2.7019   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    1.1300    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.3473   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    0.6535   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -0.5897    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -1.8067    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.0318    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    3.5790   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    3.1805    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    2.2344   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -3.3781   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -2.4345   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -3.5388   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 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>
101708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
7
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.29
11 -0.28
14 0.14
15 0.14
24 0.15
27 0.15
3 0.14
5 0.14
7 -0.28
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 7 10 rings
6 1 3 4 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00018D4C00000002

> <PUBCHEM_MMFF94_ENERGY>
21.3166

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.333

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17619908357583830135
11321824 6 18410009897042265527
11578080 2 18196628882384389273
12138202 97 18199750254292898364
12423570 1 12112917843520067753
12725867 57 17695603531418565687
12932764 1 18411985750087667296
13024252 1 16587749724054464657
13380535 76 17903636285455078697
14817 1 17417550088965062701
15001771 113 18193840581009527855
15490181 8 17618506475916261625
15669948 3 18410292493358933202
15852999 172 17773027553832867118
16945 1 18343578534089641378
20511035 2 17970085373484857028
20525323 117 18259704484730822448
20871998 184 18336838476372188493
21452121 199 17338139150012971079
21501502 16 18188487974291476952
21524375 3 17901659367569186553
22112679 90 18054528042680838039
23388829 49 18261958565056240228
23419403 2 17123616623082557049
23552423 10 17333090227236152015
23559900 14 17846222142474591962
257057 1 18054214694715089063
2748010 2 17979933613356462823
34934 24 17967536727201668012
53812654 25 18269569384390562433
6338986 31 18266442386121946134
69090 78 18118396254924467944
6992083 37 18199202839415735963
7364860 26 17405421590731120095
81228 2 18337095834980639546
90525 40 18336835177715713086

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.61
2.77
1.26
4.15
0.14
0.04
-0.99
0.31
-2.34
-0.98
-0.08
-0.2
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.105

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$