HMDB0060140 RDKit 3D 4-Hydroxybenoyl-CoA 97100 0 0 0 0 0 0 0 0999 V2000 0.9315 1.2619 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -0.1696 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -1.0206 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -0.2935 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 0.1337 -0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 0.0423 -2.3814 P 0 0 1 0 0 5 0 0 0 0 0 0 -2.2967 1.4476 -2.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.5743 -3.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -0.9866 -2.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -1.0084 -0.6314 P 0 0 1 0 0 5 0 0 0 0 0 0 -3.6465 -2.4135 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -0.0191 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -0.5427 -0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8385 -0.1911 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3028 0.2272 -1.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0151 -0.8413 -1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9901 -0.3688 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4717 -1.3673 0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7647 -2.0133 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5335 -2.8983 2.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7734 -2.8061 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9223 -3.4750 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9786 -4.4633 2.9131 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0519 -3.1830 1.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0073 -2.2563 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8862 -1.5915 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7417 -1.8582 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3255 0.7981 0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1970 1.6785 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4968 1.3870 -0.8979 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9907 2.5146 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0615 3.8820 -1.3915 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.1094 4.5910 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3456 4.9652 -2.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 3.3791 -1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -0.6468 0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4848 -1.9579 -0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 0.2582 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 1.4858 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -0.2589 -1.5534 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 0.5688 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9745 1.2360 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 0.1807 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 -1.0171 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7976 0.6122 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6300 -0.3102 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4487 -1.1604 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5134 -0.1997 -1.0884 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8337 0.6818 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4366 1.5144 -1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4210 0.6888 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4507 1.5867 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0511 1.6026 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6855 0.7445 3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2677 0.7328 4.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6873 -0.1457 3.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0767 -0.1600 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 1.4224 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 1.9955 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 1.4523 1.3379 H 0 0 0 0 0 0 0 0 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-0.6212 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -2.0682 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -1.2890 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 1.3839 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 -0.0013 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 1.8278 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 1.8937 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9597 1.6502 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2762 0.2419 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 -0.9706 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6629 -1.7004 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9177 -1.9849 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7504 2.2728 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8476 2.3089 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 1.2983 5.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3620 -0.8495 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3118 -0.8939 1.7572 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 6 5 1 1 6 7 2 0 6 8 1 0 6 9 1 0 10 9 1 6 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 54 56 1 0 56 57 2 0 30 15 1 0 57 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 1 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 55 95 1 0 56 96 1 0 57 97 1 0 M END