42608158
  -OEChem-12061804013D

 39 41  0     1  0  0  0  0  0999 V2000
    0.6997   -0.0405   -0.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0769    0.5191   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.4554   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1077   -0.6506    0.5742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6070   -0.2953    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3892    2.2590    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -2.1856    0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6173    0.4048    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.4416   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -1.3740   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -2.5814   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    2.2492    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    1.1542    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -2.8610    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    1.5051   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.4790   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.9830   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -0.3099    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.4813    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    3.2978    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.9837    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -2.5020    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.4897    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.3450    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727    1.2612    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.5186   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.2431   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.5356   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.0315   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -1.6469   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -3.4722   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -2.8141   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    3.2330    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    2.2021    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -2.6222   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -3.9496    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -2.5605    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.7771   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    2.5472   -1.0731 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  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
42608158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
6
7
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
028A261E00000003

> <PUBCHEM_MMFF94_ENERGY>
51.2112

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.258

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266736874807053883
11206711 2 18337392767713460183
11680986 33 18191866708666873003
12138202 97 18411146830883719732
12423570 1 14811359389355045352
12524768 44 15745006673150968451
12716758 59 18341900700994551892
13140716 1 18050285070501822307
14181834 199 17756114844494402719
14614273 12 18261384568404540829
14761567 1 18411691067817658293
15219459 52 18049154467415886111
15279308 128 18341062890118909517
16945 1 18338232773116962919
17990270 104 17189543499139922862
193761 8 18337954468000560379
20510252 161 18341056336167770472
20511035 2 17976549307949665129
20588541 1 17331400281837344297
20645476 183 17822306694443183924
22802520 49 17987816141154470916
2334 1 17545600514437203691
23388829 49 17546999733035183657
23419403 2 15381246660116050489
23559900 14 18343308055384483332
241688 4 16175661218660073089
257057 1 17620741113204110166
2748010 2 18265903462336767983
2897 32 18408887317145136095
7364860 26 17693931899918771537
81228 2 18122916583443798625

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.66
3.19
1.07
0.94
1.52
0.07
-1.02
0.99
-0.8
-0.42
0.38
-0.19
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.252

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$