60565919
  -OEChem-05052414003D

 42 43  0     0  0  0  0  0  0999 V2000
    2.6072    1.7459   -0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265   -2.5784   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.4937   -1.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -0.8344   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.6326   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -0.9104   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.9149    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.0258    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.4467    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.6492   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -1.3993   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -1.7994   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -1.3313    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -1.7443    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    2.3724    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.8189    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.5040    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -1.5746    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -0.2929    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    2.7102    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    3.4031   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.2085   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -1.8728   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    1.1526    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    0.4398   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -2.8597   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -2.0373    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -2.7491   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    2.9323    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    2.5345    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    2.8027   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.8101    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    0.9686    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    1.2246    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.3194    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.4401    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.1610    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.2316    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    3.4428    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    3.9114   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    2.6839   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    4.1412   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60565919

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
70
75
81
92
59
6
65
62
108
105
93
80
67
35
97
39
102
60
84
23
24
98
69
88
83
73
26
104
109
100
45
52
14
72
43
66
51
64
101
33
110
37
12
41
61
77
49
3
87
36
42
94
40
34
7
89
96
53
25
2
68
106
74
16
71
31
28
38
22
44
17
58
55
99
56
107
47
18
63
11
57
30
90
21
29
5
86
85
13
78
103
10
9
76
32
46
50
54
4
82
48
95
91
20
19
79
8
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 0.28
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.73
32 0.15
36 0.15
37 0.15
4 0.44
5 -0.14
6 0.09
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 5 10 14 16 18 19 rings
6 6 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
039C299F00000001

> <PUBCHEM_MMFF94_ENERGY>
59.6787

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822578321012548310
10688039 33 17894909586003500020
11724838 91 18272648000048313735
12107183 9 17903914461569612162
12251169 10 18337947995584994270
12403260 363 18411695504777182015
12507557 5 18409161117326635577
12596602 18 17822009843272531523
12633257 1 18335417988868805220
12670546 177 11743839157686396123
13533116 47 18040435507912008819
13583140 156 17967803977478686095
14251764 38 18413393124776671801
14341114 176 18410015429023576403
14790565 3 18046910661249294492
15238133 3 18334581261163737068
17349148 13 18273212002194596893
17492 89 18339929315291002367
17980427 23 17916570059670412604
1813 80 17022903407126114254
19078846 21 18408043996517523628
20715895 44 18198624337713147425
21033648 29 17632000988609454234
21665062 11 18408324401989374556
22149856 69 17345216518448177171
22749437 52 18130794434107336905
23227448 37 18343024406774337503
23557571 272 16845016830750618823
23559900 14 18058467468162910855
2838139 119 13901895757387497802
3323516 105 8214136352496009789
345986 75 17678716970120542720
3472631 163 15626212550531000217
34797466 226 14979959203192026473
351380 180 18411136939843048931
3680242 22 18338808814552845577
38570 142 17824847743741961044
474 4 18341338859290457495
5104073 3 18337401534369530635
5283268 108 18337112263668688724
5939293 188 18341898532263323740
6823239 73 18058753354424293460
7064713 232 18130794404211565945
7097593 13 18335131029609624422
8509985 295 18407759226810435660
9981440 41 17469883749775913752

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
10.7
3.01
1.17
6.13
2.1
-0.01
-0.26
-4.8
-0.61
0.46
-1.04
-0.06
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.199

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$