24365
-OEChem-10101915043D
49 51 0 1 0 0 0 0 0999 V2000
-0.2154 0.5427 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 1.2079 1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.7415 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 2.5189 -0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 0.4965 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 -0.9535 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.1145 0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4902 0.4474 -0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4970 -2.0047 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 -1.4561 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9940 0.6424 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 0.7789 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 0.1537 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 0.8352 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2903 0.8225 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7127 -1.0725 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.6458 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 0.5897 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 -1.7188 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 1.0735 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 -1.1495 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 -0.0985 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -0.7399 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 1.3569 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 0.0847 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.0222 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 -1.6584 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 -2.8685 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -2.3513 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 -1.9633 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0701 -2.1778 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 -0.6607 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 1.5470 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 0.2341 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 1.9050 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6571 0.1294 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1369 1.1389 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 1.7090 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9272 -1.5309 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5420 -0.8200 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0601 -1.8277 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1466 -2.2286 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5584 -2.4660 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 1.6323 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7890 1.7604 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 -0.6896 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8893 -1.9670 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5524 -0.5793 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 0.2837 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 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
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
24365
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
15
56
47
93
40
95
36
96
88
71
5
37
13
6
27
23
87
54
9
32
79
33
35
66
85
29
74
17
63
31
84
46
20
76
16
77
67
39
25
8
52
60
14
45
12
44
38
62
89
24
49
61
43
51
3
48
68
30
19
73
98
26
80
83
55
70
2
64
65
21
34
75
97
72
86
59
53
7
90
41
28
92
99
4
10
50
91
94
22
78
81
69
58
42
57
11
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.09
11 -0.19
12 0.72
13 -0.28
14 0.58
15 0.14
16 0.14
17 -0.12
18 -0.12
19 0.14
2 -0.57
20 0.14
23 0.62
24 0.62
25 0.1
26 0.1
3 -0.57
33 0.15
4 -0.57
5 -0.42
6 -0.19
7 -0.06
8 -0.1
9 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 13 15 16 hydrophobe
3 6 9 10 hydrophobe
5 5 17 18 23 24 rings
6 17 18 19 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <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>
00005F2D00000001
> <PUBCHEM_MMFF94_ENERGY>
28.0469
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.596
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9439396930618281894
106641 1 13038895634670646198
10693767 8 18337672989299133778
11724838 91 8718535117326700089
12236239 1 18343305855237783465
12555020 224 17775277279868379975
12730499 353 17095246903792956448
12760667 363 17132117935741267025
12788726 201 18200593597123556177
13668630 136 17989207049286424799
13685833 64 16343984701915425806
13782708 43 14979956965050036701
13862211 1 17132108057617244501
13914758 101 13973692702755532763
14251752 14 18412259515550628133
14294032 229 17629496194291297201
14933364 13 17894911820103470181
15183329 4 18336546032402444765
15188451 53 14189569741678809269
15475509 35 15482112644946082486
18335252 98 16950573190260567171
19377110 9 7997971293129154245
19489759 90 14620799302005097883
2026 5 16772125640065402982
21033648 29 15575286509781679948
21150785 3 17022902380993004819
21267235 1 18131356314967088947
21792934 111 10663826278562066863
221357 26 18187081733031831476
2215653 11 18131627889986088583
22393880 68 18186801430696957762
23198884 109 17603587413661721297
23559900 14 17917139619657714897
2838139 119 14996567356542268606
29717793 49 18131073723198849412
3004659 81 18342452647057079736
3383291 50 17489585680229061751
3472631 163 14129352809666412758
4058900 60 18114744803369731883
4098825 35 16878496822134649507
44062 13 17774714376959541839
46194498 28 18113618993261407940
465052 167 17489308619955783477
542803 24 16443062802811811689
559249 180 17988365862745978425
59682541 52 18187922846188412366
> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
18.33
1.81
1.45
9.65
0.14
-0.05
2
-8.87
-0.88
0.1
-0.09
-0.05
-0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
982.24
> <PUBCHEM_SHAPE_VOLUME>
265.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$