162920675
  -OEChem-12282219433D

 39 40  0     1  0  0  0  0  0999 V2000
    0.9333    1.0455   -0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5708   -0.4755   -0.4651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3550    1.9117   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    1.3850    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -0.8488    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -1.3331   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.4925    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    1.5169    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.4085   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.9946    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    0.0480    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -0.4261    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -2.3166   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.8967   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    0.4834   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -0.6993   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    1.8360   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    2.9700   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    1.2853    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    2.4336    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.7438    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.9114    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    2.1576    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.7425    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.7225    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    0.7237    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.8352   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    2.4713   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    1.2138   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.2702    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.5764    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -2.5466   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -2.9148   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -2.3541   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -2.0964   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -2.4024    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184    1.2470    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -0.0672   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    0.9646   -1.0847 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  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  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>
162920675

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 -0.28
13 -0.3
14 0.14
15 0.14
2 0.14
32 0.15
33 0.15
5 0.14
6 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
6 1 2 3 5 8 11 rings
6 1 2 4 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
09B5F8E300000001

> <PUBCHEM_MMFF94_ENERGY>
34.6059

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410285951817734456
10922523 26 18334289856117051997
11132069 177 18340756122211557864
116883 192 18263359196836078685
11987891 36 18263647440659901715
12011746 2 18413101745678573238
12382932 28 18341045306807623459
12423570 1 18335413573864146400
12553582 1 17980770655765866311
12725867 57 18411424968839568212
13675066 3 18408324367962069281
14128692 85 18193295008752041396
14178342 30 18270682086195305123
14181834 199 17822573922865732980
14252887 29 18411425007473473899
14344429 50 16950281823314770560
14350558 41 18410856568456629497
15501101 241 18341892957247534650
16945 1 18271533077666306169
17990270 104 18408327700081068235
18186145 218 18040154003081217911
20473742 2 15864903395812865612
20511035 2 17901382613024823720
20559304 39 18338803419672929633
20645476 183 16593953396772042732
20645477 70 18336264626430268391
20871998 22 18267303136454917754
21501502 16 18340774727946866216
21501925 9 18335975471698266883
21524375 3 17465954060995420060
2255824 54 18040159525797477795
23388829 49 18339069518487333604
23419403 2 17828439783098721220
23463225 33 18334572477491353945
23559900 14 18269551637986732354
2748010 2 17109602965324476973
449060 23 18335984160026846450
568465 68 17629735943285381202
58554843 112 18272093824269849671
7364860 26 18272937119818592526
81228 2 17972042439794510801
9709674 26 18342454833739077063

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.49
2.24
1.16
4.73
0.41
-0.17
1.36
0.57
-0.52
-0.49
-0.96
-0.18
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.182

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$