HMDB0042042 RDKit 3D Tiropramide 75 76 0 0 0 0 0 0 0 0999 V2000 -5.2557 2.2876 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 3.4704 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 3.1970 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 2.4674 -0.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 3.1294 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 3.2287 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 4.0118 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 1.0552 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 0.4973 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 0.1444 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 0.0865 -2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.3915 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 0.4714 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 -0.0269 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -1.3642 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -1.9240 0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -1.4432 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -0.6054 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 -0.0831 1.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.7326 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 1.9861 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0595 -1.1354 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1865 -0.4827 2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -2.2031 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -1.7427 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -1.2295 -0.9361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -1.9435 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 -1.4480 -2.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -3.2949 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -3.8076 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -5.0815 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 -5.9104 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 -5.4083 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 -4.1271 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 1.7713 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 2.6681 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0466 1.5242 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 4.2745 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 3.8962 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 4.2276 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 2.7493 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 4.1618 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 2.6119 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 3.7674 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 2.2260 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 4.4461 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 4.9142 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9532 3.3777 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 0.4267 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -0.6278 -3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 1.1056 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 1.5569 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 0.6787 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 -0.8436 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -2.3285 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 0.2585 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 -1.2109 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 0.1982 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 1.0250 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 1.7989 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 2.1943 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 2.8839 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -1.9036 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 -1.6327 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1135 -0.3657 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9168 0.5229 3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4191 -1.0811 3.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -3.2762 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -2.4608 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 -1.3543 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -3.1427 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -5.4644 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 -6.9191 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 -6.0533 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 -3.7142 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 15 24 1 0 24 25 2 0 10 26 1 0 26 27 2 3 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 25 12 1 0 34 29 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 0 3 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 7 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 13 52 1 0 14 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 25 69 1 0 28 70 1 0 30 71 1 0 31 72 1 0 32 73 1 0 33 74 1 0 34 75 1 0 M END