70190585
  -OEChem-04162414403D

 36 38  0     0  0  0  0  0  0999 V2000
    4.9188    1.6485   -0.7134 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    0.0768   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -2.2982   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    0.0330    0.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    1.1888    0.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    2.4129    0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.2432    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    0.0504   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    1.2495    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -1.1228   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    0.0625   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -1.1247   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    1.2149    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    2.3945    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.1481    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.4086   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.1460    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.6250   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -2.1797    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -1.9193   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    1.3387   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -3.0546    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    2.2094    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.0620   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    3.3641    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    2.1194    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -1.3867    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -0.4219   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -3.1855    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8900   -2.7235   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    1.7543    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    2.0383   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009    1.1628   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -3.9560    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -2.4779    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -3.3531    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70190585

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
13
52
14
56
68
45
4
30
61
11
69
40
29
16
64
62
19
38
41
59
23
3
24
42
12
47
17
67
46
8
25
65
26
18
22
7
31
35
53
66
27
6
43
20
10
39
36
34
48
57
37
60
32
2
58
44
21
50
5
28
63
15
54
49
51
9
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 -0.15
11 0.08
12 0.08
13 0.72
14 0.16
15 0.1
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.62
5 -0.6
6 -0.62
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
4 4 5 6 13 cation
6 15 16 17 18 19 20 rings
6 4 6 7 8 13 14 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F05F900000001

> <PUBCHEM_MMFF94_ENERGY>
91.011

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341332193617596518
10622 236 16767584970401792463
10906281 52 18129957676231742405
11045515 52 18113616772521177332
11796584 16 18343587334694116806
12107183 9 17617659856726976424
12236239 1 18186804664348265637
12555020 224 18339630188688846943
12788726 201 17988366961862292553
12969540 114 14707209941520684698
13167823 11 18410573981241852670
13862211 1 18271801303201528765
14251764 18 18272655645575247897
14790565 3 18122346779308739337
15042514 8 18410014360473297419
15183329 4 18338230471368108661
15196674 1 18411136961080677382
15242433 33 18409166606073209356
15352361 1 18412261744280166314
15537594 2 18338247032345316146
17492 89 18195525024755858363
17804303 29 18273213114427862457
17834072 33 18335422365946817140
17857418 61 18411976932372264666
1813 80 17530682108500647388
19141452 34 18341892987512791759
19489759 90 15697999605159078257
20281475 54 18411980273614292776
20403669 9 18272934877898515830
21267235 1 18411706447794806306
221490 88 18265335182101936361
2215653 11 18271799108262302525
22950370 63 18411140259425494347
23402539 116 18059566963180496933
23522609 53 18126875800547283449
23557571 272 17987802895491472468
23559900 14 18341322374995329968
239999 70 18202286918661719412
2871803 45 18334857187047839442
3004659 81 18334294232820647206
335352 9 18412823565379966629
4073 2 18187087303741246202
4214541 1 18339079285570213676
465052 167 18202284701678002910
4921388 177 16515976950920646483
5104073 3 18343018917062452082
559249 180 18193552277013457776
59755656 215 18340770317073566775
67856867 119 18335134311560679168
7226269 152 17632017438830304105
9709674 26 18335142041852855202

> <PUBCHEM_SHAPE_MULTIPOLES>
418.79
13.19
2.81
0.71
3.95
1
-0.01
3.97
1.46
-1.41
-0.36
0.11
0.07
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.756

> <PUBCHEM_SHAPE_VOLUME>
228

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$