66509067
  -OEChem-05142412283D

 39 41  0     1  0  0  0  0  0999 V2000
    2.2008   -1.4434    2.1688 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    2.5577    1.2470 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -1.2026   -2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.4211   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    0.1344   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -1.9593    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -1.4680   -0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -0.4503   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.2790   -0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -2.0039   -0.5805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220    0.8411   -0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    2.9087   -0.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -0.6434    0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5251   -1.5731   -0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4897   -1.0593   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    0.1877   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -0.0656    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.4268    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.5572   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -1.5059    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.1579    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -1.1287    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    2.2455    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.2571    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    1.0330    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067    2.0544   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    0.2790    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -2.6490    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.8942   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -0.4344    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    0.7660    2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.7790    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    2.7426    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    2.7113   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.6965   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.7955    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402   -2.2300   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    3.8385   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2123    2.6504   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66509067

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.45
10 -0.51
11 -0.57
12 -0.88
13 0.44
14 0.28
15 0.58
16 0.12
17 0.37
18 -0.14
19 0.71
2 -0.08
20 0.63
21 -0.15
22 0.54
23 -0.3
24 0.14
25 -0.11
26 0.46
29 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.5
36 0.15
37 0.4
38 0.4
39 0.4
4 -0.65
5 -0.57
6 -0.57
7 -0.34
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 12 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 anion
1 9 donor
3 11 12 26 cation
3 4 5 19 anion
4 8 13 14 15 rings
5 2 11 24 25 26 rings
6 1 8 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
28

> <PUBCHEM_CONFORMER_ID>
03F6D90B00000001

> <PUBCHEM_MMFF94_ENERGY>
73.7376

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.361

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18201721730244496361
10670039 82 18410864243563421588
11370993 144 14923939012383763905
12403259 415 17918001597813164946
12422481 6 16588013572680506388
12596602 18 17968929919918275978
12633257 1 17240478143610797358
13257819 101 17560230470697378096
13583140 156 15647344094912804823
13675066 3 13984658170082919831
14251751 18 8286203872298427848
14251764 38 18267022949763148496
14576447 43 12751518487973709242
14739800 52 18265879410810133120
15163728 17 18272091569649552211
15238133 3 18187079551383337912
1813 80 10303510815922652219
19377110 9 17821736061284127755
193927 3 9583224046937778165
20511986 3 18042384920589726225
20739085 24 15502377833672242718
21033648 29 17703784855696435586
21033650 10 18342188768582642530
22393880 68 17418375779000118415
235170 7 16989130850647994037
23557571 272 18202289121600426367
23559900 14 17985266279037711487
23596394 208 16989129738146105454
2748736 6 18118390766763918285
2838139 119 18129659678194259537
312425 54 13551486830253857949
341906 21 18411415107399438777
3459 110 15141258670887677145
3472631 163 18339353081414502441
46194498 28 17416681556198869448
5104073 3 17676481735610745723
5281201 14 16988567934874872154
57724786 102 17240491260219373509
8863177 126 12035451640374630968
9849439 229 18191023409677613921
9981440 41 18335140903818852299

> <PUBCHEM_SHAPE_MULTIPOLES>
488.52
13.91
2.62
2.09
4.73
1.07
0.04
9.66
1.71
3.17
-0.1
-2.41
-0.21
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.028

> <PUBCHEM_SHAPE_VOLUME>
277.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$