101086355
  -OEChem-06282409283D

 59 60  0     1  0  0  0  0  0999 V2000
   -0.5156   -0.2562    2.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    1.3505   -1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.4356    1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -4.5248    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.1503   -3.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -0.2778   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.8638    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -1.9069    0.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    3.5464   -0.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -0.5699    0.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3637   -1.3708    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -2.3743    1.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1046   -0.8677    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    3.1488    0.0245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2375   -1.6148    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.6988   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.4455    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    4.0560   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -1.7420   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    3.7105   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -3.8720    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -2.4910   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -0.4690    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    2.7834   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    4.3186    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468   -2.5599   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -0.5377   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -0.9648   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.5831   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    2.4645   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    3.9998    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    3.0728    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.8112   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -0.9513    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -2.3954    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -2.2205    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    1.2382    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    3.2429    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -1.9576    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -0.5512    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -2.3498   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    5.1059   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    4.0042   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.3733   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -2.7949   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -3.2563   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.3506    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    2.9974   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    4.5189   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    2.3077   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    5.0406    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -3.3735   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    0.2231   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352   -1.6365   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.7473   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    4.4729    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.8247    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -5.4075    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.6623   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 58  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 59  1  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 14  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 28  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 25 31  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101086355

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
65
24
63
72
74
40
27
67
32
45
38
15
73
23
69
26
55
21
33
53
31
61
50
42
82
52
78
59
66
18
41
8
17
14
22
39
36
77
58
30
75
81
43
48
71
29
34
68
11
57
64
56
47
44
4
70
25
80
49
79
35
13
20
37
54
62
19
9
76
46
12
51
7
3
6
16
10
60
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.36
11 0.14
12 0.36
13 0.57
14 0.33
16 0.57
17 -0.14
18 0.14
19 0.06
2 -0.57
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.66
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
37 0.37
4 -0.57
41 0.37
46 0.15
47 0.15
48 0.36
49 0.36
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.5
59 0.5
6 -0.57
7 -0.73
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 cation
1 9 donor
3 3 4 21 anion
3 5 6 28 anion
6 17 22 23 26 27 29 rings
6 20 24 25 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
32

> <PUBCHEM_CONFORMER_ID>
0606749300000001

> <PUBCHEM_MMFF94_ENERGY>
64.5882

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.166

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17472983277687321156
10815517 723 18270968925512568713
1100329 8 18337111168389134041
11014199 57 18266191697555385154
11115154 58 18058426812914791613
12788726 201 18338504245046737331
140371 6 18409732885006333634
14251757 5 18335427820260286718
14790565 3 17761505690404068560
15775530 1 16887260231200099578
17909252 39 18342172319269484968
20775438 99 17189775440992675887
23559900 14 18266169711775727498
437795 70 18271527472702447151
46194498 28 18047752886375409818
6442390 28 17832995949431649072
9896288 288 17838912438412465401

> <PUBCHEM_SHAPE_MULTIPOLES>
608.39
10.41
7.06
1.71
10.66
1.59
-0.58
-5.73
-4.93
-6.27
1.42
-1.65
-0.76
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1262.824

> <PUBCHEM_SHAPE_VOLUME>
342.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
