69717439
  -OEChem-04262422253D

 44 46  0     0  0  0  0  0  0999 V2000
    7.1589   -1.8751    0.7162 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.0845    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851   -2.6821    0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    1.7327    0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.8047   -0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -0.4191   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -0.5312    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479   -1.7852   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.6732    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -2.9320    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.7052    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    0.6776   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.8444   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9296   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -0.5251   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    2.9555    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    2.8493    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    1.2276   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    0.1204   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059   -0.2294   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.2040    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -0.9039   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -0.8785    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -1.2285    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    0.1656   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375    0.1256    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7932   -1.6515   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230   -2.2265   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -3.6601   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -3.3866    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.8066    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357   -3.5677   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.5864   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    2.9815   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -1.1524   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -1.1266   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.2747   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    3.8826    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    3.6871    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.0060   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.0174   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.0325    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113   -1.1764   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -1.1318    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69717439

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
25
29
23
8
26
21
27
19
16
22
12
24
7
28
18
20
6
4
14
15
13
11
17
9
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.41
11 -0.29
12 -0.14
13 -0.14
14 0.2
15 0.14
16 -0.15
17 0.16
18 0.57
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
3 -0.9
31 0.15
32 0.36
38 0.15
39 0.15
4 -0.62
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.55
6 0.14
7 -0.17
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
1 5 donor
6 19 20 21 22 23 24 rings
6 3 6 7 8 10 11 rings
6 4 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0427CDBF00000001

> <PUBCHEM_MMFF94_ENERGY>
63.4394

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 12247138393730514876
11545043 162 17988921137598123224
11809386 21 18335420136457948449
12166972 35 17822576126595516543
12236239 1 18114467760814906316
12293681 160 12251892694503406709
12596602 18 18408601466261649096
12760667 363 18410572907721509687
12895836 83 8646774391581038015
13782708 43 17775568628516325614
13862211 1 18341891939636068199
14420673 8 18055641612211724118
14866123 147 18411989044786655809
15042514 8 18413394224478105885
15163728 17 7997705219736491753
15183329 4 17313093142973610095
15188451 53 18342168968872883590
15250474 111 18260267408972787210
17138139 8 17822567321733536770
17857418 61 18260266335098788794
18222031 100 18113334224055427676
193927 3 18341337772362986397
19784866 240 18186519925555067381
20028762 73 18342737446618929718
21033648 29 16773218592728977680
21054139 6 18040716936187352650
21315759 148 17846217714273710482
21623969 137 17203608164863416870
2303208 19 17274833407102884516
23522609 53 18045252400077463212
23559900 14 18264764536221683369
270888 7 9655306929511270235
3004659 81 17895188939318613350
312425 54 17846226488058622242
397830 11 18201706363553248552
465052 167 18341056323114044246
5104073 3 18202286913570817176
559249 180 18408602535782209381
5718773 13 18199181979277116039
57724786 102 13973677373995849328
5924683 9 18411702054212320969
59682541 52 14418676061621124058
7970288 3 18408320016459182338
960060 61 16515397503923747324

> <PUBCHEM_SHAPE_MULTIPOLES>
465.82
16.13
3.09
1.18
15.65
0.48
-0.06
-14.7
0.41
-4.38
0.7
0.81
-0.07
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.123

> <PUBCHEM_SHAPE_VOLUME>
257.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$