444150
-OEChem-10012103393D
33 34 0 1 0 0 0 0 0999 V2000
-3.7249 -0.9713 0.2695 P 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 3.3217 -1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 2.4634 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 0.4332 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 -1.8370 1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -1.6644 -1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1398 -0.8571 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 0.6874 1.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 1.9147 -0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3841 1.1769 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 1.8356 -0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8091 -0.1672 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -0.4492 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 1.6755 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 0.4029 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 -1.1740 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -1.6926 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 -2.4227 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 -2.6758 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4430 1.5196 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7217 2.4176 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -0.1743 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 -0.0846 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 2.6426 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 0.7782 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -0.9952 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 -1.8906 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 3.6964 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 1.8988 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -3.2028 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 -3.6528 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -2.7231 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0253 -2.5065 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 24 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
444150
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
99
68
83
38
18
101
10
52
79
30
66
88
111
89
67
74
102
103
49
53
87
15
4
34
31
81
50
32
8
55
110
95
7
64
107
19
105
98
73
9
11
39
91
47
2
21
27
109
25
86
78
5
42
106
13
61
6
70
22
24
108
72
20
84
90
37
77
14
80
28
54
96
40
3
36
82
104
16
33
59
44
100
76
12
46
17
63
97
45
85
41
56
93
35
26
62
65
48
69
23
94
51
92
71
60
58
75
29
43
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.18
11 0.28
13 -0.15
14 -0.3
15 0.28
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
24 0.15
25 0.27
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.15
32 0.5
33 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.03
9 0.46
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
4 1 5 6 7 anion
5 8 10 12 13 14 rings
6 12 13 16 17 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0006C6F600000001
> <PUBCHEM_MMFF94_ENERGY>
1.1149
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.03
> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18411423950990438740
11471102 22 17773580638610315054
116883 192 18336266752064351661
117890 22 18342456993622271815
12363563 72 18186803552078395091
12400797 245 18412255138630852574
12506688 2 18411139164483186009
12553582 1 18410296934239092543
12633257 1 17843693166229087145
13533116 47 18267312113680378307
14251705 54 18409730690008935475
14252887 29 18408605885334474049
14790565 3 17906731758617120412
14848160 33 18261387910095227919
14863182 85 18264775535321373948
15422964 175 18409164394202001357
15885798 251 18335146371533252329
16945 1 17987780961262283900
17818456 19 17987534636741094297
20645477 70 18116428344491700831
20871998 22 18408323272133628261
21452121 199 18260833661681965748
23184049 29 18337669689972147638
238078 22 17839193913652283262
2748010 2 18268135488094649148
3797600 57 15768641182306750195
549884 4 7925642102154076813
568465 68 17558528245976307090
81228 2 18263929843407823801
8809292 202 17693092968631716750
8988823 20 17632004334847750865
> <PUBCHEM_SHAPE_MULTIPOLES>
354.66
7.06
3.34
1.26
7.64
0.97
0
-5.67
-1.97
-0.81
0.62
-0.28
-0.06
0.67
> <PUBCHEM_SHAPE_SELFOVERLAP>
737.465
> <PUBCHEM_SHAPE_VOLUME>
203.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$