14560951
  -OEChem-04242416233D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.2414   -2.1403   -0.3727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    1.2422    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.4934    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.3781   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    1.6407    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    0.8768    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -0.1545   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.1032    0.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0529   -1.3094   -0.2798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4861   -1.1780    0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0810    0.1882   -0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0775    1.2101   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4467    0.3620    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.3426    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    0.1382   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.1464    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.4419   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -1.3692    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    0.2976   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.0622    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.3025    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -0.3917    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.5283   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -2.5451   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.5107   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    2.2976    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    0.6529   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -0.9300   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    0.5448   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14560951

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
13
7
15
18
10
5
12
19
9
8
3
4
2
14
16
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00DE2EB700000001

> <PUBCHEM_MMFF94_ENERGY>
26.5208

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410568505084567304
11543360 7 15697703879117291529
12119455 92 16989125331520105628
12500047 106 18343582945184493662
12932764 1 17676474078032287052
13380535 76 18411138013532365691
13380536 53 17749677281207283509
14897335 6 18340764858402118227
14993402 34 18186800322268048892
15775835 57 18408323268075784594
16945 1 18409443674482150061
18175812 5 18059575823476216012
18186145 218 18059855060664267208
20510252 161 18128819822739728058
20528008 55 18273211993272515152
21501502 16 18194685005939828764
22344851 262 18334018293655769987
22959321 45 18260268542617007434
23402539 116 18201432562812624828
23402655 69 18197203769080321173
23419403 2 17331914775911697373
23463225 33 18259983751962584498
23559900 14 18273498975299197404
2748010 2 17901387792771278469
3250762 1 17322383805395195980
43471831 8 18334851719217660802
449060 62 18338803290834421401
53812653 166 18342457023697391201
6333449 129 18272367602654570775
7364860 26 18055354639270932790
75552 356 18338236075931080214

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
6.43
1.9
0.91
3.02
0.97
0.07
-2.03
-0.8
-1.11
0.09
0.38
-0.28
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.538

> <PUBCHEM_SHAPE_VOLUME>
156.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$