60565818
  -OEChem-04262419363D

 46 48  0     0  0  0  0  0  0999 V2000
    0.5844    2.7594    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.8357    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.6778    1.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -2.1246   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -1.1139   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -1.8446   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    0.2988   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -0.3910   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    0.6223   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -0.0409    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.9620   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    1.2953    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    2.2961    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.6423    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    0.8810    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.4968    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -0.8445    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    1.4985   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -1.1841   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    1.1589   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -0.1824   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.7570    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -3.2702    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -3.1421   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -2.0724    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -1.1662   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680   -1.3570   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -2.1452   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -2.4606    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    0.4126    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    1.0162   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -0.8392    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    2.7540   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    3.3431    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.1959    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.2821    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    1.9301    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    2.5480   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -2.2242   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    1.9388   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.4467   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.2740   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -3.5909   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -3.7802    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.4486    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -3.9706    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60565818

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
70
43
109
38
89
20
67
106
126
51
68
99
40
77
50
98
87
19
90
95
36
108
34
35
69
103
124
57
33
62
84
117
96
113
45
121
13
112
118
100
85
114
65
66
11
76
101
82
71
94
122
88
127
32
102
24
61
74
63
52
93
53
125
44
105
129
5
58
64
80
41
28
16
79
56
128
107
111
6
92
26
116
31
49
23
73
18
15
30
75
27
47
48
115
8
46
97
21
104
55
59
3
4
72
119
60
130
110
22
7
10
12
42
123
83
14
25
2
9
91
29
86
39
17
54
37
81
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 0.54
15 0.44
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
3 -0.73
32 0.15
33 0.15
34 0.15
35 0.37
38 0.15
39 0.15
40 0.15
41 0.15
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 16 17 18 19 20 21 rings
6 4 5 6 7 8 9 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
039C293A00000001

> <PUBCHEM_MMFF94_ENERGY>
57.77

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408044030666336570
10616163 171 18341049623102218555
108634 29 18338811121114326566
11186622 123 18339352058933042343
11578080 2 17533205380918632471
12553582 1 18410852183447936459
12596602 18 13110952133006565415
12670546 177 17966968331039538693
12788726 201 17630329627945904945
13150687 139 18190194545730598076
13617811 41 18261103115319840013
14528608 73 18334296482734709646
14617045 38 18411142437512120019
14790565 3 17692534412699644249
14931854 50 18409451375332411502
15250474 111 18337665300705702723
15537594 2 18340216219290211971
17492 54 17968106369082921228
17909252 39 17630616618088306942
18681886 176 18410007724801631346
20281475 54 18339920424655354553
20645477 70 17917988395326368128
20871999 31 18408891740988143080
21054139 6 18408604747658822094
21857420 4 15402396139685673070
2215653 11 18201993340166683253
22393880 68 18339927017767471732
22950370 63 18343026596722757657
235170 7 17530954770410039135
23559900 14 18341040921883930153
238 59 18261123924425527874
239999 70 18060137674203027876
2871803 45 18412543223551720866
3004659 81 18261950761195563458
314173 41 18342738524365037512
463206 1 18269833288962488031
465052 167 17346604096719193828
59755656 215 18410005547132126727
6823239 73 18130780174889559674
960060 61 18408604768595530100

> <PUBCHEM_SHAPE_MULTIPOLES>
456.61
12.34
3.15
1.19
4.54
1.33
-0.09
2.3
-5.53
0.13
0.67
-1.33
0.08
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.12

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$