59350330
  -OEChem-04252406473D

 47 49  0     1  0  0  0  0  0999 V2000
    1.8920   -1.5872    0.5149 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -3.1811   -1.4882 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.9952    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.5595    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964    2.1449    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    1.3371   -2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    1.1289   -0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9558    1.6597   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699    1.4544   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    0.7415    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.9031    0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    0.9969    0.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -1.9184    0.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -4.2548    0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.0583    1.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3415    1.0931    1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4320    1.8737    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.2834   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -2.1263    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -1.0420   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    0.6476    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    1.2966   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    0.4665    0.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7451   -1.6047   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -0.9872   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481   -1.0597   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -1.4821   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -3.1084    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061    1.3417    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133    1.4862   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.1931    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    1.5413    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.9366   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -2.9774   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -2.4924    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.0667   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -2.5065   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.9800    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028   -1.5224   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -0.1864   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    2.8390   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -0.9476   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891    0.4805    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    2.2636    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -5.1548    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -4.2558    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6342    1.7566   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 41  1  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 47  1  0  0  0  0
  9 30  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 23  1  0  0  0  0
 12 38  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  2  0  0  0  0
 14 28  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59350330

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
46
23
59
47
33
68
70
6
38
50
51
37
52
45
22
14
65
12
60
71
69
31
24
5
63
53
19
35
7
58
56
44
3
13
30
17
39
18
41
55
2
11
40
8
25
32
49
15
26
27
16
64
67
34
20
62
28
43
10
48
54
42
66
29
9
21
4
57
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.45
10 -0.39
11 -0.65
12 -0.73
13 -0.57
14 -0.88
15 0.44
16 0.28
17 0.58
18 0.12
19 0.37
2 -0.08
20 -0.14
21 0.57
22 0.71
23 0.51
24 -0.15
25 0.05
26 -0.3
27 -0.11
28 0.46
29 0.34
3 -0.57
30 0.66
33 0.37
37 0.15
38 0.36
39 0.15
4 -0.57
40 0.15
41 0.5
42 0.15
45 0.4
46 0.4
47 0.5
5 -0.65
6 -0.57
7 -0.18
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 11 donor
1 14 donor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor
3 13 14 28 cation
3 5 6 22 anion
3 8 9 30 anion
4 10 15 16 17 rings
5 2 13 25 27 28 rings
6 1 10 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
03899D3A00000001

> <PUBCHEM_MMFF94_ENERGY>
68.8935

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.494

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18334856126218051219
10835480 77 18272366520866696760
11991303 11 18334287683349442847
12788726 201 17703230590151251177
13540713 4 17986099941011155337
14117953 113 18271527477498522622
15183329 4 18340486669001692057
15849732 13 18040438772376998853
16628084 112 18124030131473298631
18603816 31 17418078893759559774
19958102 18 18341611473691991117
22393880 68 18341050834673295360
23559900 14 18059285569254472257
249057 3 18410575067862998540
27425 322 17458631154534789162
3004659 81 18201994400348235600
3383291 50 17632292368023823007
340366 18 18408041827438018661
3633792 109 18271805654003925985
3729539 64 18198337365088236999
4058900 60 18192716640419895931
44062 13 18342460373692974966

> <PUBCHEM_SHAPE_MULTIPOLES>
559.09
17.29
3.6
1.53
8.3
2.98
-0.14
-6.82
-8.36
2.37
-0.08
0.56
-0.05
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.618

> <PUBCHEM_SHAPE_VOLUME>
320.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$