62465
  -OEChem-05062402583D

 23 23  0     0  0  0  0  0  0999 V2000
    2.0562   -1.2312    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.4993    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    0.1015   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.3960   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.8030   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.4713   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.3376   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.0324    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.6603    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.9368   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -2.6132   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    0.3306   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.3153   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.8556   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008    2.1861   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    3.0066    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -1.4163    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -1.0219    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.2516    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.8496   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -2.9393    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -3.1783    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    2.4707    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62465

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 0.28
14 0.15
15 0.15
16 0.15
2 -0.53
23 0.45
3 -0.14
4 0.14
5 -0.15
6 -0.15
7 0.08
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 3 5 6 7 8 10 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>
3

> <PUBCHEM_CONFORMER_ID>
0000F40100000006

> <PUBCHEM_MMFF94_ENERGY>
32.7565

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18264203789064089521
12423570 1 15106588457913052109
161256 15 18411422786785256636
16945 1 18339355387358259765
193761 8 18267300920051397916
20201158 50 18261108625456600539
20645477 70 18410845565294197727
20871998 184 17697025951393650790
20871998 22 18269844107520856990
21040471 1 17618217746776763100
23552423 10 18262801757087918308
241688 4 18192429662783275832
2748010 2 18338506431095192900
29004967 10 18262236724297099313
528862 383 18337383932818175251

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4
2.31
0.71
2.44
0.45
0.03
1.27
0.64
-1.65
0.04
0.3
0.05
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.543

> <PUBCHEM_SHAPE_VOLUME>
125.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$