530426
  -OEChem-04082405163D

 39 41  0     1  0  0  0  0  0999 V2000
    2.2298    0.1665   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.1947    0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7110   -1.1099    0.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2537    0.5856    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.1411   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.4284   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    0.6934    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.1586   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    2.0632    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3073   -2.5354    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.6569   -0.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3922    0.7182   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    2.0510   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    2.7607    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -2.0599    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.5534    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.5740    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -3.0256   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -1.8634   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.4889   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -0.1463   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.1846   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.7805    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.4770    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.2485   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    2.5739   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -3.5714   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -2.5332    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -1.9214   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    0.3353   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.8165   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    2.0881   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    2.9005   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    2.7471    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    3.8079    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    2.2826    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.5912    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -3.1439    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.7702    1.6517 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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>
530426

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
10
4
3
5
6
7
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
11 0.14
12 0.14
16 0.1
17 0.1
2 -0.06
3 -0.19
4 -0.18
5 0.09
6 0.09
7 0.09
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000817FA00000002

> <PUBCHEM_MMFF94_ENERGY>
33.0762

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17615399260514443373
108231 29 18196933490175567464
10967382 1 18338229341327291113
12382932 28 18411701006245354843
12423570 1 15615743159798920844
12716301 132 18121188082572117385
13027679 85 18053385688754641857
13140716 1 18339356465273556769
13380535 76 18194385719881233210
14614273 12 18334850593640180453
14817 1 14710601707211797061
15490181 8 18052815840919998466
15852999 172 17975383881305822964
1601671 61 18338530745633172659
161256 15 17832421273806033285
16945 1 18260261966742528541
193761 8 18266176119524418242
19868273 325 18266456696852736671
20510252 161 18339641239191215536
20511035 2 18196356031765098038
20588541 1 18410005551010200007
21061003 4 18129382781283168241
22802520 49 18129960978644946382
2334 1 18050563238010810249
23402539 116 18199177572144245750
23419403 2 17182728640393005556
23552423 10 17691113847480167309
23557571 272 18198074757971507684
23559900 14 18343579617571321858
241688 4 16393514071499662043
2748010 2 17904463453295974341
2897 32 17474946524069226671
353137 74 18337946784040057313
430814 3 17759845504727776556
63268167 104 17113248941365473789
7364860 26 17838606769741622006
81228 2 18337689592776686088

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.81
3.08
1.12
1.68
0.09
0.13
0.06
0.17
-1.75
-0.57
0.1
-0.47
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.422

> <PUBCHEM_SHAPE_VOLUME>
174.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$