59265666
  -OEChem-04182423293D

 45 47  0     1  0  0  0  0  0999 V2000
    1.0536   -1.6906    0.7988 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -3.2700   -1.3343 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    2.7804   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    1.9751   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    0.8477   -2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.6621    2.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    2.4860   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.6135    0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.7554    0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.2260   -0.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -2.1654    0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -4.5273    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -0.0460    1.4073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4544    1.0736    1.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5726    1.7374    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    0.0766   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -2.2382    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -1.2390    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    0.9881   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.5845    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -1.8729   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.2681   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546   -1.2992   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.1550   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.5583   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -3.3226   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    3.4696   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    4.8407   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.0234    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    1.6636    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    0.6483   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -3.1854    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -2.4482    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.8566   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -1.8204   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288   -0.3406    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    2.6080   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -0.9593   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043    3.3061   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    3.3955   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -4.6025    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -5.3991   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    4.9243    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    5.0120   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    5.6248   -0.7418 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 37  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 27  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 31  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 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  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 32  1  0  0  0  0
 17 33  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 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59265666

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
11
26
2
6
23
18
13
12
17
27
5
29
30
19
14
28
24
36
3
16
9
35
21
33
32
37
10
22
15
25
7
8
4
38
39
31
34

> <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
27 0.28
3 -0.57
31 0.37
34 0.15
35 0.15
36 0.15
37 0.5
38 0.15
4 -0.65
41 0.4
42 0.4
5 -0.57
6 -0.57
7 -0.22
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 12 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
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>
28

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0388528200000001

> <PUBCHEM_MMFF94_ENERGY>
67.0304

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.286

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18336267851417990692
11796584 16 18200030630259179958
12788726 201 18261660563504135459
13690498 29 18341618148049758687
13944108 23 16530867289036161805
14117953 113 17618214010340000998
14251757 5 18412262809679858769
14347332 77 18340482356912516671
14363568 33 16748201761134556363
14790565 3 17978791203712022049
14910302 57 18340192068567793629
15484559 13 14213737775945754812
15664445 248 17690842680873554949
17909252 39 18057045924620428994
19958102 18 18339350895297046829
20775438 99 17622395775890090141
21307412 95 17770796619440350494
221357 26 18340764965607963359
221490 88 18267586982274753050
22393880 68 18412263930687389548
23559900 14 18197203957446529945
329604 57 18341334508605189926
4280585 95 18337662041242399434
44062 13 18342457028240180943
633830 44 17313395504381620744
9709674 26 18268138937143544987

> <PUBCHEM_SHAPE_MULTIPOLES>
529.67
12.17
5.17
1.29
8.51
0.98
0.07
-1.23
-4.89
-8.81
-1.05
0.02
0.01
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.918

> <PUBCHEM_SHAPE_VOLUME>
304.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$