6429136
  -OEChem-04232404203D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.2873    1.1638   -0.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7501   -0.0097    0.6516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2865   -0.1649    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    2.1541    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    1.3479    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.1028    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    1.5452    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.1937   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -1.3281    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830    0.6984    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -1.6434   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -1.2085   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -0.8381    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.6108    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -1.1968   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.0626    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.4952    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    3.0473   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.3230   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    1.8244    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -2.0673    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    2.5709    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    1.5853    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560    2.1815   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.9807   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.4599   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -2.2060    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    1.2642    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.0130   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843   -2.4986    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -0.3832   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -2.1188   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -1.2908   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.0657    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -1.6753    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.7315    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -1.9695    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -1.6489   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640   -0.4471   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  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  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  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
 13 36  1  0  0  0  0
 14 15  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>
6429136

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
13
12
14
11
8
15
9
7
5
6
1
3
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
10 -0.29
11 0.28
14 -0.28
15 0.14
2 0.14
27 0.15
28 0.15
3 -0.28
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
5 1 2 3 4 5 rings
7 1 3 7 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
006219D000000004

> <PUBCHEM_MMFF94_ENERGY>
36.1865

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410012169375494027
10967382 1 18267021845881875313
11132069 177 18339080371885475970
11543360 7 15285648741228961659
11578080 2 17459726208472186068
11680986 33 18117844527810002395
11769659 78 18411134744872050617
11806522 49 18410009982973324907
12032990 46 18411703166429392131
12423570 1 8314764816390841021
13214271 11 18130213853576779432
13288520 33 18338516344359785738
13571099 22 18335979887088008447
14115302 16 17385447639310698922
14181834 199 18188496907206423901
14614273 12 17898002439060300375
14993402 34 18040722471635065575
15076042 46 18131356288823018121
15375462 189 18114464448703869106
15375462 478 17846777407998473201
15442244 35 18411700997602581705
15536298 74 18341894142389600033
15848700 24 18412256250943193879
161256 15 18260822734942383596
16945 1 18339086969034435337
17804303 29 18341617001050617787
18186145 218 17895183450872719939
20559304 39 18270684293344407817
20645477 70 18339637962342567911
20671657 53 18333447655726830133
20871998 22 18271249330910397710
21267235 1 18410581698981747962
21501502 16 18411423937915801496
21501925 9 18412820304739854242
22721475 48 18410296908347975578
2334 1 18337956812767529649
23402539 116 18341600499876294598
23419403 2 17982131725868289528
23463225 33 18409448085292172354
23557571 272 18342462496208425566
23559900 14 18271237326334608232
2748010 2 18409722963299576893
63268167 104 18262518216432528305
7364860 26 18199468946925771016
81228 2 18265629679783517944
8809292 202 18260550069007173763

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.96
2.07
1.04
0.63
0.49
0.44
-3.07
-0.53
0.07
0.07
-0.33
0.1
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.205

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$