HMDB0015016 RDKit 3D Chlorhexidine 64 65 0 0 0 0 0 0 0 0999 V2000 -4.6062 1.0771 -1.6235 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -0.1128 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -0.4679 -2.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.3105 -2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 0.1854 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 1.0520 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 1.0458 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -0.3044 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -0.9503 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 -0.2257 -0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -0.7447 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -1.8052 -2.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 -0.0832 -1.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 0.7563 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 2.0280 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 0.1402 0.8971 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 0.1679 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5422 0.7645 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 0.7989 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1498 0.2157 2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7797 0.2482 2.9417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1265 -0.3825 3.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8231 -0.4245 2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 -1.1930 -1.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 -1.0101 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0976 -0.2096 -2.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2979 -1.7079 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0187 -1.0005 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9917 0.3880 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7048 1.0870 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4478 0.4483 2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3316 1.3535 3.6558 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4633 -0.9416 2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7666 -1.6520 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 1.9304 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -1.2903 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 1.3911 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 0.1105 -3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -0.8811 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.4942 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 0.7990 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 2.1067 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.6990 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 1.4636 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -0.1797 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -1.0207 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -1.2013 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -1.9371 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 0.6799 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -2.3290 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -0.2164 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 2.5954 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 -0.3180 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 1.2292 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6451 1.2615 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3583 -0.8425 4.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -0.8825 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -2.1390 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 0.2954 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 -2.7555 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4083 0.9108 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6436 2.1693 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0573 -1.4363 3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8004 -2.7499 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 11 13 1 0 13 14 1 0 14 15 2 3 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 2 24 1 0 24 25 1 0 25 26 2 3 25 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 23 17 1 0 34 28 1 0 1 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 10 49 1 0 12 50 1 0 13 51 1 0 15 52 1 0 16 53 1 0 18 54 1 0 19 55 1 0 22 56 1 0 23 57 1 0 24 58 1 0 26 59 1 0 27 60 1 0 29 61 1 0 30 62 1 0 33 63 1 0 34 64 1 0 M END