71299587
  -OEChem-04262418163D

 30 30  0     1  0  0  0  0  0999 V2000
    1.3436   -1.1629   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    2.1263   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    2.5090   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.5889   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.0228    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    0.3284   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -0.4929    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.1572   -0.8484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7561   -0.2432   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0196    1.2560    0.1510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0133    0.1026   -0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3484   -1.2870   -1.0461 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0887    0.0688    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.1825    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -0.5681    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    1.3940   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.3225   -1.6661 H   2  0  0  0  0  0  0  0  0  0  0  0
    0.6257    1.2521    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.1969   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.1473   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -0.0852    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.9919    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -0.8709    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    2.0376   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.5108   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -3.1682   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -1.0272    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.1224    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.2066    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -1.6569    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  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 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  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 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  ISO  1  17   3
M  END
> <PUBCHEM_COMPOUND_CID>
71299587

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
13
8
4
12
11
3
10
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
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 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
043FF20300000001

> <PUBCHEM_MMFF94_ENERGY>
29.2368

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341895181761148938
11086676 242 18335423486733048784
11132069 177 18272647943770575278
11471102 22 18336838553839543795
11680611 10 18050289459563006550
11769659 78 16153423960854847402
12202030 40 15865450926258577658
12251169 10 18411420647828324219
12423570 1 9290433986964068398
124424 183 17967245386874443351
13172582 1 18342170089938553454
14617773 55 17698708539122811086
15309172 13 18343863311933216766
15502708 68 18130793308789072879
16945 1 18412832386356283279
20511035 2 18117288162009680165
20871998 184 18266728104837438844
21029758 27 18261112959316102532
21061003 4 18343017749058349544
228727 97 11097845260040879350
23402539 116 18334846205080272901
2748010 2 18125435302890689414
3250762 1 17549545102369160734
449060 23 13984659248045689546
568465 68 18343585126874964601
81228 2 17829064116962042277

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
5.21
2.06
1.27
0.6
0.33
-0.33
-0.74
-3.02
-0.64
0.65
0.56
-0.35
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.794

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$