5688257
  -OEChem-04262402263D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.2295    1.0156    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -2.0657   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.9227   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -3.5320   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    0.3171    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.7413   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.0046    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.5960    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.5583   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -1.2575    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    1.7952    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.7207   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.5356   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -2.3808   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    2.6280   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    2.4560    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -1.4048   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -1.4990    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.8006    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.9555   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.7492   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    3.0520   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524    2.2370    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    3.4301    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    1.8692   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5688257

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
11 -0.15
12 0.08
13 0.28
14 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
25 0.45
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 4 acceptor
6 2 5 6 7 10 14 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0056CBC100000001

> <PUBCHEM_MMFF94_ENERGY>
47.9868

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18193272984191363455
10608611 8 18197496427492435344
10693767 8 17554315926652127951
10967382 1 18122907529673830904
11206711 2 18196656408908176678
12138202 97 18410294726520316196
12500047 106 18411133649893104736
12730499 353 18192153694804237225
13140716 1 18266183816237506491
13380535 76 18411978031445906063
14817 1 8804503659364514827
15279308 100 18410578374919530532
16945 1 18266739275799429818
18186145 218 18199477579609484717
193761 8 18411419518220679418
20645477 70 17975687295783019045
20820808 20 18195804072801486993
21499 59 18337384921125065629
21524375 3 18260260811733942409
2334 1 18411704261688315563
23402539 116 18269547411696806399
23402655 69 18198894826089785349
23559900 14 18272941518888691620
238 59 17322071595996727157
25 1 18265612074639036693
2748010 2 18339377261515960867
298252 57 18335419032609305049
3060560 45 18194677073330113469
3071541 12 17835243346386923449
3091708 16 9196908437268558931
7364860 26 17906448827571759901
81228 2 17977094983834759497
8272917 22 17981045207207621725
84936 182 17913196577513252865

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
5.2
3.26
0.68
0.51
2.36
0
-4.58
0.75
-2.04
0.21
-0.13
-0.1
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.262

> <PUBCHEM_SHAPE_VOLUME>
157.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$