HMDB0014614 RDKit 3D Montelukast 77 81 0 0 0 0 0 0 0 0999 V2000 -3.4995 -2.1231 -2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4092 -2.7873 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6637 -1.9654 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 -3.9516 -2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -3.3031 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -4.6672 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -5.1956 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -4.3723 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 -3.0204 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -2.4887 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -1.0334 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -0.7385 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 0.7102 -0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4795 1.7604 1.1033 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 3.1669 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 4.0153 2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 5.2586 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 6.0917 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 6.7997 1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 6.0537 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 3.4295 3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 4.1833 2.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 0.8238 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 1.3003 -2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 1.4381 -3.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 1.1008 -2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 0.6207 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 0.2363 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.1898 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 -0.5531 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -0.9763 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8115 -1.3446 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7640 -1.2824 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0676 -1.6471 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9997 -1.6020 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6045 -1.1749 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8030 -1.1411 -2.6021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2990 -0.8047 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 -0.8556 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 -0.5110 -0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 0.4983 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -1.0405 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 -2.6330 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -2.1695 -3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.9659 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -1.9317 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5754 -2.4734 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 -3.6152 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -5.3287 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 -6.2800 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -4.8070 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -2.3741 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -0.5609 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -0.5523 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.0370 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -1.3404 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 1.1360 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 2.8671 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 3.7825 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 5.8976 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 4.9873 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 5.9726 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 2.3370 3.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 3.9242 4.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 3.5962 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 5.1717 3.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 1.5900 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 1.8147 -4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 1.1829 -3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 0.3057 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -0.2829 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -1.0337 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1575 -1.6777 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -1.9772 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0386 -1.9002 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9879 -0.4695 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 0.1267 0.1879 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 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 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 2 0 18 20 1 0 16 21 1 0 21 22 1 0 13 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 2 0 27 41 2 0 10 5 1 0 22 16 1 0 41 23 1 0 40 30 1 0 39 33 1 0 1 42 1 0 1 43 1 0 1 44 1 0 3 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 6 49 1 0 7 50 1 0 8 51 1 0 9 52 1 0 11 53 1 0 11 54 1 0 12 55 1 0 12 56 1 0 13 57 1 6 15 58 1 0 15 59 1 0 17 60 1 0 17 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 24 67 1 0 25 68 1 0 26 69 1 0 28 70 1 0 29 71 1 0 31 72 1 0 32 73 1 0 34 74 1 0 35 75 1 0 38 76 1 0 41 77 1 0 M END