6434009
-OEChem-09032120483D
61 61 0 1 0 0 0 0 0999 V2000
-2.0935 2.0138 2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 0.7983 -1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 3.4040 1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 -1.6531 2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4255 -3.8914 2.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 1.2751 -0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2471 0.9751 -1.4687 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4213 2.0903 0.6305 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6104 0.5863 -0.8879 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7952 1.4761 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 2.0290 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6529 -0.1216 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 2.3149 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 3.1496 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4260 -1.4589 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 2.4615 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 1.0802 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2674 -2.1292 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 0.4127 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -3.4606 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 -0.9839 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 -3.4507 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 -2.4936 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7272 -1.6372 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9049 -2.7865 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 0.3507 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 1.8809 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 3.1455 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -0.4589 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 0.8827 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 2.2644 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4796 1.4351 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 2.9750 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 -0.2868 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 0.2368 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 2.8961 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 1.3858 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6657 4.1200 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 2.4939 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 0.6107 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 -1.9448 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 3.0955 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 2.3829 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 0.4254 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 1.1652 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -1.6906 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 3.9760 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 0.3406 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2439 1.0351 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 -3.8386 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -4.1783 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 -1.6164 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 -0.9226 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -4.4703 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 -3.1819 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 -1.4629 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1883 -2.5569 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 -1.7421 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 -2.6350 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6429 -1.0453 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 -1.8368 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 9 1 0 0 0 0
2 40 1 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 25 1 0 0 0 0
4 61 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6434009
> <PUBCHEM_CONFORMER_RMSD>
1.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
83
51
35
19
77
92
55
82
59
103
97
101
23
17
12
32
74
30
57
87
79
102
27
14
91
48
89
20
40
13
66
37
33
18
64
44
56
88
26
75
25
38
22
6
73
2
8
28
50
67
53
85
96
80
29
1
47
58
39
84
70
36
104
78
24
76
7
42
63
16
21
81
15
61
46
3
69
100
71
9
11
34
98
54
94
90
95
52
86
68
93
49
72
10
31
99
62
65
45
43
60
41
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 0.14
14 0.28
15 -0.29
18 -0.29
2 -0.68
20 0.14
23 0.06
25 0.66
3 -0.68
39 0.4
4 -0.65
40 0.4
41 0.15
46 0.15
47 0.4
5 -0.57
61 0.5
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 16 17 19 21 hydrophobe
4 18 20 22 23 hydrophobe
5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00622CD900000004
> <PUBCHEM_MMFF94_ENERGY>
35.2356
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031
> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 18122097340382008451
12156800 1 17467407456337426998
12422481 6 17901698126002809243
13135754 10 17534073139968285203
14787075 74 18189054192372586967
23419403 2 17551566262839977567
23559900 14 17700676626657189168
3298306 158 18190166906465859557
3383291 50 18343017804998991310
35225 105 18044950209712951255
445580 42 18334852853578857762
445580 8 17981596075164325170
469060 322 15865193683830482378
9981440 41 17194851872976593896
> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
7.9
5.21
2.29
8.29
2.39
-0.5
-2.17
3.52
1.42
-2.8
-1.48
1.29
1.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
941.937
> <PUBCHEM_SHAPE_VOLUME>
293.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$