70600746
  -OEChem-04252401563D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.3195    0.6146    0.6506 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -0.2137   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678    0.1571    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -0.1936   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -1.3864    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.9925   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.2069   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.3931    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.9860   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.1871    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.8305    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -2.3201    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.9358   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.3255    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    1.9166   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.1081   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.7152    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.7741    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70600746

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
7
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.69
10 -0.18
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.59
4 0.03
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0435482A00000001

> <PUBCHEM_MMFF94_ENERGY>
31.4093

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333454226710203877
11062470 55 17561365088569809320
11132069 177 18408040727540956907
12346645 44 18271807891132734633
12932764 1 13901616373653313693
13380535 76 18409451396860085803
14252887 29 18261404307995287427
14325111 11 18411982450972541382
16945 1 18186799188570820934
20279233 1 17385449800069138715
20645477 70 18264480686059557959
22485316 2 14201119032880322225
23235685 24 18409725170986308238
23402539 116 17489298689870147229
23402655 69 18340758244669421589
2748010 2 18045774585941383182
366044 4 18411981377536977786
449060 62 18411420605337392050
528886 8 18410569600048033226
53812653 166 18413103987477493576

> <PUBCHEM_SHAPE_MULTIPOLES>
218.49
6.85
1.28
0.71
3
0.25
0.04
-1.81
1.26
-0.34
0.01
0.05
-0.07
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.402

> <PUBCHEM_SHAPE_VOLUME>
129.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$