5381782
  -OEChem-04252407113D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.4631   -0.2560    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.0530   -0.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    0.3931    0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -0.6219    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -0.1821   -0.2163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.1917   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.0886    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.2177   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -1.3995   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    0.8541   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -0.2099    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -0.9945   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.1800    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -2.4721   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    2.3349    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -0.8656    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.9887    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    2.0586   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    1.5405    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -1.7187   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -2.2114    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    1.6984   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.6148   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    0.5646    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.8034   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -2.8890    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -2.8310   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    3.2466    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    2.3435    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    2.4132   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  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
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  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  END
> <PUBCHEM_COMPOUND_CID>
5381782

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 0.45
12 0.39
13 0.39
14 0.06
15 0.06
2 -0.54
24 0.36
3 -0.31
4 -0.5
5 -0.45
6 -0.45
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 5 6 11 12 13 rings
6 1 2 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00521E9600000001

> <PUBCHEM_MMFF94_ENERGY>
57.6024

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408318912842056005
10616163 171 18270120248364788871
11471102 20 18411980282341227948
11615757 297 17988932205533458169
116883 192 17910679765563915636
12616999 72 18334020510133221060
12932764 1 17561074847643903873
13296908 3 18410575076194613043
14144814 61 18412827966892957953
14251717 144 18411418410340403262
14252887 29 17775573009672838230
14325111 11 18409166618873656713
14415576 193 18334298716371008524
14866123 147 17044862616547688850
15219456 202 18409448102667148787
15375462 6 18410293657047053271
15442244 35 18268432321779438504
15477762 27 18412545414106354654
17834074 16 18409168822397867723
18186145 218 17895188879305057207
200 152 17988640809393309563
20201158 50 18409731772177079482
20279233 1 18334298677515842706
20606313 2 18411136939742822084
20645477 70 18342458114619513190
21267235 1 18411991238650007598
221490 88 18336835280969436842
22485316 2 18343299279832685687
23402539 116 17894621565733435124
23402655 69 18411418401502432093
23559900 14 18411131412077649274
4028521 119 18040424474383404093
4214541 1 18409729534884149037
5104073 3 18410011031288211353
58051976 100 18342175613551657855
7364860 26 18341893038936530208
77779 3 18409731759603283887
93112 12 18410573989689154527
9709674 26 18336270127750754523

> <PUBCHEM_SHAPE_MULTIPOLES>
277.92
8.24
2.13
0.66
4.05
0.08
-0.01
1.4
-0.88
-1.32
0.02
0.14
0
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.671

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$