70629734
  -OEChem-04202404003D

 27 27  0     0  0  0  0  0  0999 V2000
    1.4223   -2.2024   -0.4668 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.3340    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.0580   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -2.9915    0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.6366    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.4937    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -0.7425    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    2.1012    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    1.2158    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.5425   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    0.4158   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.9634   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    2.0228   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    2.9484    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    1.6158    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    2.2892    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -2.6201   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269    0.8666   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -1.5864   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    3.0198   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    1.3737   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.6338   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    2.5442    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    3.9749    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    2.9886    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.4454   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -3.4632    0.1829 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
  2  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629734

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
14
21
25
9
15
24
7
11
17
18
22
23
5
12
19
2
13
10
3
4
16
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.3
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
26 0.5
27 0.5
3 -0.6
4 -0.6
5 0.03
6 -0.18
7 0.08
8 -0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 8 13 14 hydrophobe
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0435B96600000001

> <PUBCHEM_MMFF94_ENERGY>
34.8864

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267016339665275444
13380535 21 18266751353801276227
13380535 220 18265615386174730005
14181834 199 18337654386993031789
14614273 12 18119234306724409149
14817 1 12435311875713514452
15207287 21 17197705109623561292
15852999 172 17767973391106951572
16945 1 18411697664834553937
17775402 16 18046346323208039815
193761 8 18412261748896659777
19868273 325 18050566240272129923
20645476 183 17320420515904634132
20871998 184 17257094195052299529
23402539 116 17765979615669400183
23552423 10 18410855499183904527
23557571 272 17839174113626402898
257057 1 18193550069590470518
2748010 2 18048889777012982667
3071541 158 18263640676123275357
3071541 250 18341625776027642447
43471831 8 18122054566406912363
7364860 26 18342455967193451929
81228 2 17691974760531305554

> <PUBCHEM_SHAPE_MULTIPOLES>
274.35
4.12
3.5
0.98
1.09
3.09
-0.22
-1.97
-0.41
-2.54
0.22
-0.46
-0.16
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.737

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$