129285
  -OEChem-09232116053D

 27 26  0     1  0  0  0  0  0999 V2000
    0.9083   -1.7885   -0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.4702   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.1324    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.1248   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    0.7023   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.3818   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.5658   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -0.5720    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.4662    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -0.5381    0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4420   -0.8177    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.2693   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.3378   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.3083   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.0929   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -1.4843   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -0.3178    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -1.1626   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2037    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.8105    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    2.3512    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    0.8462    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.1402   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -1.3469    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.4306    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    0.1141    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    1.9541   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129285

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
9
23
8
16
11
14
7
19
25
6
17
18
13
15
3
24
26
4
21
22
12
2
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.36
12 0.66
2 -0.65
23 0.37
27 0.5
3 -0.57
4 -0.73
6 0.06
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 12 anion
3 5 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001F90500000001

> <PUBCHEM_MMFF94_ENERGY>
15.747

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18186804677328184621
12251169 10 17385725832884474364
124424 183 18408600340726814936
12932764 1 18341059613232955462
14144814 61 16370721534705378285
15775835 57 18272650203234388388
17834069 15 17604701158431327628
18186145 218 17561368395789579412
18511873 20 16950279598595583832
20201158 50 18412547591480687393
20281407 28 12324238364755969916
20645464 45 18114187410655266931
21028194 46 18410855468765653636
21119208 17 14692579822600821212
23048698 100 15791736325258578165
23402539 116 18113609110736708303
23598291 2 15193074131188048502
23598294 1 17098084855063313435
305870 269 17169260439091415953
3248919 1 17749116607618196959
57812782 119 18410289215955929984
8030462 33 15338854074410287436

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.96
1.35
1.23
1.28
0.02
-0.33
0.89
-0.63
-0.23
-0.01
-0.19
-0.08
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.739

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$