HMDB0011636 RDKit 3D Salicyloyl-CoA 97100 0 0 0 0 0 0 0 0999 V2000 0.0548 0.9030 -2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 1.0480 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 2.4907 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 0.8689 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -0.3389 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 -0.3995 1.2867 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2101 -1.5109 2.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 1.0538 2.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -0.6606 0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 0.7652 0.1718 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8273 1.8733 1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 1.2926 -1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 0.6113 -0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 1.0722 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6735 0.9587 -0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9767 -0.3275 -0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2216 -0.1300 -1.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9052 -1.4203 -1.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8779 -1.8018 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2156 -3.1013 -2.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4658 -3.5575 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3733 -4.7706 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 -5.8733 -0.8313 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4632 -4.8603 0.4994 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6481 -3.8158 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7658 -2.6568 0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6474 -2.5101 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9767 0.8791 -0.6679 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1445 1.9975 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9159 1.2874 0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0313 2.6373 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2558 2.7826 2.3276 P 0 0 0 0 0 5 0 0 0 0 0 0 -10.3812 3.7505 2.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8138 3.3534 2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5706 1.2783 3.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 0.0970 -1.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7377 0.3974 -2.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 0.4229 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -0.1427 0.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 1.4051 -0.8798 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 1.8239 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 0.7694 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 1.4697 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 2.1052 1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7381 1.3446 0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0443 1.2186 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1869 0.2837 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 -1.3901 -0.8972 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8779 -2.3512 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3584 -3.4691 0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2111 -2.0746 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8936 -0.9559 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1978 -0.6879 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8457 -1.5461 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1921 -2.6574 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8802 -2.9579 1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3371 -4.0871 1.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 0.5787 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 1.8643 -2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 0.0737 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 2.8682 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 3.1255 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 2.6498 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.8985 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 1.7037 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 0.9078 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 2.2785 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 0.4829 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 2.1388 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6782 1.6242 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9913 0.1883 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3374 -1.1826 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0006 -6.3902 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0210 -6.1940 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9253 -3.9443 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8952 0.5137 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8744 2.8400 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9663 0.6331 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4996 4.1378 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3974 1.3520 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 -0.9279 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 1.2357 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 1.8335 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 2.7336 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 2.1621 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -0.1216 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 0.5130 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 2.1385 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8105 0.9114 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4504 2.2047 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3019 0.6866 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0578 0.5548 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -0.2381 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7020 0.2154 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8753 -1.3352 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6746 -3.3794 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5058 -4.5215 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 30 15 1 0 56 51 1 0 27 18 1 0 27 21 1 0 1 58 1 0 1 59 1 0 1 60 1 0 3 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 8 66 1 0 12 67 1 0 14 68 1 0 14 69 1 0 15 70 1 6 17 71 1 6 19 72 1 0 23 73 1 0 23 74 1 0 25 75 1 0 28 76 1 1 29 77 1 0 30 78 1 1 34 79 1 0 35 80 1 0 36 81 1 6 37 82 1 0 40 83 1 0 41 84 1 0 41 85 1 0 42 86 1 0 42 87 1 0 45 88 1 0 46 89 1 0 46 90 1 0 47 91 1 0 47 92 1 0 52 93 1 0 53 94 1 0 54 95 1 0 55 96 1 0 57 97 1 0 M END