97226
  -OEChem-07312409073D

 43 47  0     1  0  0  0  0  0999 V2000
   -5.1271   -0.6681    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.2565    0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -3.4072   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405    1.3698    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.6606    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.7073   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.9530    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    1.1724    0.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539    0.1394    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -0.3552   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.1669   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -2.5169   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.5695    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.4710   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.2021   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -2.2121   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    1.7186   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -1.6190   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470    0.6416    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5842   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.4066   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    2.7819   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.8484    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.4562   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.0005    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.7165    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415    1.9442    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -3.0951   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -3.1794    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    1.6273    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.9177   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.1762   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811   -1.8373   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -2.5334    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -2.5620   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854    2.3646   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    3.5817   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    3.2471   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.8930    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -1.4138   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.9760    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    2.8702    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    1.5660    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 43  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97226

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.08
11 -0.12
12 0.44
13 -0.15
14 -0.14
15 0.34
16 0.62
18 0.42
19 0.66
2 -0.68
20 -0.15
23 0.31
24 -0.15
25 -0.15
26 0.08
27 -0.15
3 -0.57
30 0.15
35 0.15
39 0.4
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.45
5 -0.53
6 -0.47
7 -0.62
8 0.48
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 acceptor
5 6 10 12 14 15 rings
6 1 8 9 11 18 19 rings
6 21 23 24 25 26 27 rings
6 6 9 10 11 13 16 rings
6 7 14 15 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00017BCA00000001

> <PUBCHEM_MMFF94_ENERGY>
78.9249

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.147

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114185220164027897
10165383 225 18342461426803864697
10411042 1 17763181745477980599
11578080 2 17097474432931217751
11595378 159 17095792244396722964
12107183 9 18119237377657817682
12236239 1 18060701684691455514
12390115 104 18272103677256967217
12403259 118 17313111817465234493
12403259 415 18262523589441780021
12788726 201 17131560418367821952
13402501 40 18409164398560824252
13631057 29 18270395122451376055
13785724 45 17906168457051615018
14790565 3 18411986857714599128
15042514 8 18049163564320850931
15183329 4 18410288121330048208
15196674 1 18411700989239682062
15927050 60 18409166628229866226
17844677 252 18338523066125989760
18608769 82 18339645663145252163
19611394 137 17898303942029033035
20281389 69 18334011701245305376
20645477 56 18410857672263283027
21033648 144 18042677313626784573
21033648 29 18337095813580416049
21236236 1 18341330088962139783
21267235 1 18338524143978320618
21279426 13 18341618075605065694
21315764 268 18337949116418730924
21421861 104 17895744090371399386
21709351 56 18411975897338017660
21756936 100 18202559587958467085
21859007 373 17679008306094446412
23227448 37 18411980294920246583
23559900 14 18202280329965784976
2838139 119 18410284826948052012
335352 9 18412265035137550134
350125 39 18338800125248325833
3545911 37 18413109476625032736
4073 2 18115311215283006650
4214541 1 18411418449089768624
5104073 3 18334298634508323531
59755656 215 18341618097095466566
59755656 520 17313101986316807522
6327066 14 18189043210600186501
633830 44 17843971343087613165
7808743 9 18411134766204637906
9981440 41 18334860536527011547

> <PUBCHEM_SHAPE_MULTIPOLES>
516.34
15.16
2.95
0.83
12.62
0.67
0.08
-8.79
-0.75
-2.18
0.44
-1.03
-0.41
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.474

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
