14213158
-OEChem-09042107583D
98 99 0 1 0 0 0 0 0999 V2000
-13.2335 -3.2291 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7377 1.0937 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8484 2.7638 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3975 1.6491 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1947 -1.9138 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8034 -1.0566 0.7827 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8623 -3.2892 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2743 -1.5122 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2620 -2.9884 0.4008 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5841 -1.3932 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6653 -2.0430 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1563 -1.2857 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7222 0.4227 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3557 1.0211 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0056 2.0876 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6546 2.6334 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6947 -0.9147 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0714 -0.3254 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1059 1.1913 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5369 -0.1101 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0490 1.8190 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7089 1.1180 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5488 -0.9082 -2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -2.3828 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5907 4.1388 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5259 1.8961 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6128 1.9308 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2286 -0.6957 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 2.3904 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1326 -1.1865 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 1.5744 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8277 -1.7790 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 1.9759 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7704 -3.2828 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7669 -0.9476 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3859 3.4549 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 1.0063 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 -1.3123 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 1.1671 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 -0.3978 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -0.6713 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 0.1243 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 0.2856 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -2.1190 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8829 -3.9015 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3037 -3.8504 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7196 -1.3912 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9108 -0.9442 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4898 -3.6429 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0987 -0.4384 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2711 -2.1020 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6635 -1.2506 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1552 -1.0971 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3043 -2.4517 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3259 -2.7385 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3340 -2.3077 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0749 -1.1350 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5895 -0.6127 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1024 -3.0016 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6070 0.5558 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8726 -0.7627 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3220 -0.6012 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9495 1.4953 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9254 2.8674 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4150 1.8493 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7224 2.3399 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5084 0.1099 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6333 -1.4200 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3908 -1.4219 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7863 -2.9198 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6995 -2.4417 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5477 -2.9304 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5467 4.5046 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4741 4.5807 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7397 4.5437 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6145 0.8106 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4594 2.8619 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6483 1.4205 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8972 2.1863 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3956 2.6192 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 3.4632 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 0.4994 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2868 -3.6927 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 -3.6887 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2689 -3.6633 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 0.1268 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 3.9171 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 3.6914 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 3.9455 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 -0.0330 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -2.3685 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 2.1733 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 0.6590 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 -0.8712 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 1.3230 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 -2.3090 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -2.6400 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -2.6143 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 66 1 0 0 0 0
4 19 1 0 0 0 0
4 80 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 56 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 60 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
16 26 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
19 21 1 0 0 0 0
19 63 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 27 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
24 72 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
25 75 1 0 0 0 0
26 29 1 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
27 79 1 0 0 0 0
28 30 3 0 0 0 0
29 31 2 0 0 0 0
29 81 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 82 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 38 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
37 39 1 0 0 0 0
37 90 1 0 0 0 0
38 40 2 0 0 0 0
38 91 1 0 0 0 0
39 42 2 0 0 0 0
39 92 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 43 2 0 0 0 0
41 44 1 0 0 0 0
42 43 1 0 0 0 0
42 94 1 0 0 0 0
43 95 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14213158
> <PUBCHEM_CONFORMER_RMSD>
1.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
52
32
35
56
60
18
28
55
11
14
62
4
30
9
25
53
45
40
61
29
47
13
21
59
31
44
20
41
64
17
49
3
57
34
7
43
50
26
19
5
23
39
10
48
58
6
42
36
16
15
63
51
38
33
37
12
27
54
2
22
24
46
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.68
13 0.49
14 -0.14
15 0.08
16 -0.14
17 0.14
19 0.28
2 -0.57
20 -0.07
21 0.14
22 -0.28
25 0.14
26 -0.15
27 0.14
28 -0.06
29 -0.15
3 -0.53
30 -0.06
31 -0.15
32 -0.07
33 -0.14
34 0.14
35 -0.15
36 0.14
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 -0.15
41 -0.14
42 -0.15
43 -0.15
44 0.14
59 0.4
6 0.06
60 0.15
66 0.45
76 0.15
80 0.4
81 0.15
82 0.15
86 0.15
9 0.28
90 0.15
91 0.15
92 0.15
93 0.15
94 0.15
95 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 donor
1 34 hydrophobe
1 36 hydrophobe
1 4 acceptor
1 4 donor
1 44 hydrophobe
3 17 23 24 hydrophobe
3 5 10 11 hydrophobe
5 5 6 7 8 9 rings
6 17 18 19 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
44
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
8
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
3
> <PUBCHEM_CONFORMER_ID>
00D8E02600000001
> <PUBCHEM_MMFF94_ENERGY>
121.7595
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.05
> <PUBCHEM_SHAPE_FINGERPRINT>
12013929 94 18413108351507164017
12559415 86 13973971970140243344
131240 100 18413669110995837048
14251920 17 18410011023474145032
14344974 52 18411699877333801840
15145343 36 18343861121990415622
15145343 6 17632852028495714298
15274700 256 18409730669045574627
15424357 1 10015865379471600642
16728433 110 18410855430807890892
21026386 114 16877939405059651019
21057603 130 17967533472407281365
57303763 39 18413106182200909619
> <PUBCHEM_SHAPE_MULTIPOLES>
882.02
88
4.12
1.05
114.17
0.73
-0.03
-25.58
2.36
-11.77
-0.3
-0.8
-0.21
2.67
> <PUBCHEM_SHAPE_SELFOVERLAP>
1804.561
> <PUBCHEM_SHAPE_VOLUME>
510.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$