5281345
  -OEChem-04242414133D

 48 51  0     1  0  0  0  0  0999 V2000
   -1.3070   -1.8854   -2.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    3.3762   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -1.9372    0.9405 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4035    1.7536   -0.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.2859   -0.8848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8629   -1.3673    0.1380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1270    0.8422   -0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2255   -0.8979    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.1964    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -0.9302    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.7692    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -0.8751   -2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.0043    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    1.3421    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    2.2419    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -3.0495    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.3774    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    0.5804    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    0.7377   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    1.6816   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -1.5731    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    0.7260   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -1.6036    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -0.4688   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    0.1375   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -2.1777   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    1.4785   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -1.7982    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.4102    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.4872    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -1.4259    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.3646    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    2.6714    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -0.1037   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -1.2831   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -2.7462   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -3.6128    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -3.7593   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    0.0707    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    2.6834   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -1.4769   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403    1.3280   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    2.5531   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9664    2.0295   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -2.4703    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    1.6108   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -2.5238    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.5117   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281345

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.41
11 0.06
12 0.28
13 -0.18
14 -0.24
15 0.59
16 0.27
18 -0.29
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.81
39 0.15
4 0.03
40 0.27
41 0.4
45 0.15
46 0.15
47 0.15
48 0.15
6 0.27
7 0.14
8 0.18
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 3 cation
1 4 cation
1 4 donor
5 4 13 14 17 19 rings
6 17 19 21 22 23 24 rings
6 3 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0050964100000001

> <PUBCHEM_MMFF94_ENERGY>
67.3525

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335426823901467329
10906281 52 18197799729561561537
12011746 2 18186798063732552893
12236239 1 18201438060613506145
12422481 6 17769117660403829251
12553582 1 18337942429375683952
12592029 89 17775007851948166279
12788726 201 18198906916232579336
13140716 1 18410283744563292738
13224815 77 18339916113014169360
14115302 16 18041289811018728628
14790565 3 18264212400537347857
15099037 51 18409448055554533329
15196674 1 18335143110982999480
16752209 62 18195794189870891752
16945 1 18340225041332288625
17349148 13 14045742629501266898
17980427 23 13542186133780717634
18186145 218 17603860122631396882
20602899 9 16415757535865011735
20775438 99 17120814063055740055
21267235 1 18335996297656906386
21279426 13 18118685409592653037
21285901 2 17915747478727768100
221490 88 18117007782529276616
229495 10 16662307517825335043
23402539 116 18341607096834927670
23559900 14 18411135866455159776
23728640 28 17918272060699405383
3004659 81 18040720230200038346
335352 9 18335986376266706069
34934 24 18410008853660813208
5104073 3 18336267933232866176
6287921 2 17244437613647244172
70251023 43 17767108071314126479

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
9.28
2.77
1.35
6.19
0.27
-0.81
-0.45
-0.32
-1.17
-0.02
-1.07
-0.73
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.293

> <PUBCHEM_SHAPE_VOLUME>
255.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$