68050184
  -OEChem-04182416203D

 39 42  0     1  0  0  0  0  0999 V2000
   -1.6518   -2.3699    0.3201 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -0.6142   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    2.1344    1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.6614   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -3.0409   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -0.0043   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    2.1261   -0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.0017   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    0.3142    0.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    0.4358   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9737    0.8092    0.9207 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4423    0.5823    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4023   -0.6554   -0.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4698   -1.9568    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.8057   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -1.2892    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    0.0221   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -1.3027    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.6726   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.0188   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    2.6374   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -1.0679   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -0.5063    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -1.3765   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.2695   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    0.1306    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.4834    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.6459   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -2.0214    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -2.0572    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -2.0895    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    2.3217    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    1.4548   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.8585    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    3.7016   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    1.0512    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -1.5612   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865   -0.3981    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -2.1481   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68050184

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.14
10 0.54
11 0.28
12 0.28
13 0.28
14 0.28
15 0.11
16 -0.3
18 0.14
19 0.36
2 -0.56
20 -0.2
21 0.47
22 -0.15
23 -0.3
24 -0.15
3 -0.68
31 0.15
32 0.4
33 0.4
34 0.4
35 0.15
36 0.27
37 0.15
38 0.15
39 0.15
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 9 cation
1 9 donor
3 6 7 15 cation
3 7 8 21 cation
5 2 10 11 12 13 rings
5 6 15 16 17 18 rings
5 9 20 22 23 24 rings
6 7 8 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
040E5D0800000001

> <PUBCHEM_MMFF94_ENERGY>
50.9767

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.415

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17769387019167106075
12236239 1 18131633405225366847
12403259 226 18338792308740546308
12403259 415 18411132519942257020
12422481 6 17988927726036186247
12623949 98 18202294584187242102
13140716 1 18118970440986758129
13533116 47 18343021086232302746
13551218 46 18411982438388800631
13862211 1 18335417989407219647
14617045 38 18411706512857554318
14787075 74 18339641251839156105
14866123 147 16759729548236443850
15196674 1 18409165476433721453
15848702 151 17988929963692430951
17349148 13 17531253828972367967
17492 89 18265612087756203022
1813 80 17458346346568440421
18222031 100 17313105254369856631
19141452 34 18201439233329547135
19591789 44 18337106752877553266
20028762 73 18125728026984003303
20510252 161 18412260601666222769
20645477 70 18131637760116691462
21033648 29 18338499907414832449
21267235 1 18409172078484277030
21279426 13 18263921055951813093
21682296 61 18339930290237820999
23402539 116 18410851066983286279
23522609 53 18124067630606634028
23559900 14 18336547209339190766
23569914 152 17257055214441435759
34797466 226 15430331238570890527
350125 39 18337956675576437414
3545911 37 18409730686283608988
4340502 62 15339125649772335087
5104073 3 18340763728799359376
59755656 215 18188769431977983959
7495541 125 18272929419137494264
9709674 26 18410576154674866966

> <PUBCHEM_SHAPE_MULTIPOLES>
443.23
12.24
2.55
0.91
3.08
0.01
0.13
4.39
1.83
-1.45
-0.2
0.01
-0.15
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.36

> <PUBCHEM_SHAPE_VOLUME>
238.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$