60227166
  -OEChem-04242410103D

 48 50  0     0  0  0  0  0  0999 V2000
    3.3167    1.8653   -1.4073 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -3.4614   -2.0359 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    1.0487   -0.2098 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    3.0482    0.3421 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -1.2025    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    2.5052    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.4790    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.2359   -0.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -2.4605    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    0.4752   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449   -0.8368    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    2.0441   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    1.4906    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    0.8289   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -1.7950    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -2.2220    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    1.6156   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -0.1294   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    3.2690    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518   -1.4414   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.4117   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -2.0014    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -2.4226    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    4.0651    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    3.6365   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.9326   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.8752    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -2.8953   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.8377    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -2.3478    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.8006    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.3659   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788    1.8470   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -2.8191    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.2052   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -3.2003    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.6589   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966    0.1458   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    3.6688    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7099   -2.1870   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -2.8807   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    5.0198    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    4.2775    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -1.4588    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -3.2918   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -1.4095    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -2.3170    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.3847    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 31  1  0  0  0  0
  2 26  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  2  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60227166

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
91
98
104
16
112
22
116
115
92
59
18
97
72
7
74
3
109
15
108
66
103
2
55
56
71
86
8
107
20
50
68
105
81
119
111
122
6
94
4
93
47
49
46
70
33
61
24
110
89
117
45
58
76
14
85
78
53
118
40
25
44
31
96
60
38
69
120
28
106
83
67
5
32
75
35
82
17
51
80
101
54
113
87
10
29
121
77
52
19
30
21
90
37
42
48
99
64
62
57
88
13
41
34
102
39
26
43
9
65
79
27
36
84
11
63
12
100
23
114
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.33
10 0.09
11 0.08
12 0.12
13 0.54
14 -0.15
15 -0.15
16 0.34
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.1
22 0.57
23 0.12
24 -0.15
25 -0.15
26 0.19
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.91
32 0.37
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
6 -0.57
7 -0.57
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 10 11 14 15 18 20 rings
6 12 17 19 21 24 25 rings
6 23 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0396FE5E00000001

> <PUBCHEM_MMFF94_ENERGY>
94.3784

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18336815464828745922
10498660 4 17903631887503526027
10864689 126 17185037163950811404
1100329 8 18121786019656718153
11513181 2 18201165329926544646
12107698 1 18335978658833493586
12166972 35 17458909206454791798
12422481 6 18262778754060791640
12645989 146 18051416171905080950
13140716 1 18263373498913299777
13402501 40 18261391199559881972
1361 2 18341046401971776638
14790565 3 17042603116417285129
14931854 50 18261405429298139894
15351339 4 18335695036198847625
15961568 22 18410853240221056410
15968369 153 18273206496663636796
16067689 134 17545317476367685333
16067689 302 18264492965814499903
20028762 73 17984985057468644895
20721686 56 18334859420309858618
20764821 26 18264225646421404976
21344244 246 18266731558376468247
23559900 14 18338788009932100089
3298306 158 18263928919688824181
373842 8 18408598176279660426
392239 28 18191868925117605890
4280585 95 18191297178638840378
463206 1 18410014372392906573
513532 50 18130515201625664694
532947 4 18409167748761389379
59755656 215 18261670475518676933
6287921 2 18055638313439035104

> <PUBCHEM_SHAPE_MULTIPOLES>
592.42
11.97
5.5
1.28
8.65
2.24
0.06
-3.21
2.52
-5.53
0.04
-0.44
-0.63
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1261.032

> <PUBCHEM_SHAPE_VOLUME>
332.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$