139947491
  -OEChem-06042102533D

 59 58  0     1  0  0  0  0  0999 V2000
   -0.5010   -0.2165    0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -2.4560    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -1.7687   -3.7289 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0883   -1.8543   -2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    0.8569    0.9365 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.8169   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -0.4312   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2469    2.0836    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    0.9298    2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.3987    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.7850   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -1.3232    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.9597    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.5431   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -2.1249    2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.8242   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    1.1100   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    3.0608   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -2.6559    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.1516   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    3.7950    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -1.6067    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -1.1878   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243    4.9859   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    1.7315   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    0.8307   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.3023    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    2.9785    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    2.0166    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    2.0842    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    1.6808    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.2320    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -0.0552    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510   -0.5736    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -1.2574    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932   -0.2110    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4151   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    0.1272   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -0.1091    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -0.6338    3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.9546    3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.8023    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.1141    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    1.1506    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    0.8448   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    1.7969   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    3.7534   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    2.7590   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -3.1137    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -3.4615    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.5922   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    0.1273   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    4.1385    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    3.0951    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -1.1823    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.6156   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144    4.6699   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    5.7250   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    5.4719    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  3  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
139947491

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
31
35
73
96
34
18
67
43
29
94
71
104
7
55
91
92
38
93
59
30
9
58
102
13
1
64
21
26
39
51
54
97
89
69
10
32
82
80
24
98
17
60
50
75
99
68
5
47
33
11
37
20
78
83
66
41
14
77
85
84
48
22
42
88
103
4
40
19
72
52
56
46
2
23
16
8
6
61
95
27
87
62
70
25
63
44
90
74
36
12
81
57
15
45
100
28
79
76
53
49
65
86
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.5
11 -0.11
12 0.66
13 0.06
14 0.91
19 0.14
2 -0.57
20 0.14
22 -0.29
23 -0.29
3 -0.9
4 -0.9
5 -1.01
55 0.15
56 0.15
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 16 18 21 hydrophobe
3 17 20 23 hydrophobe
3 3 4 14 anion
4 13 15 19 22 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
08576DE300000003

> <PUBCHEM_MMFF94_ENERGY>
35.7028

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17169013177998356246
10721379 63 17687133899066405103
11578080 2 16733263431398036325
12788726 201 18194420896291453428
13583140 156 18334303101822677093
15403338 16 17897173416384266265
15664445 248 16407852274767701495
18219364 16 17385437743784877742
18981168 100 15936955384496784330
23558518 356 17978514461567277272
23598288 3 17903626385381095658
238 59 17678151945545267462
3524813 1 17095536054224754322
445580 8 18053389803148831688
6438718 38 17255940301023498698
9981440 41 17192065774878484936

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
7.29
4.59
2.93
1.52
6.66
1.92
-0.19
0.08
-2.62
-0.95
1.32
-2.5
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.763

> <PUBCHEM_SHAPE_VOLUME>
287.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
