HMDB0014611 RDKit 3D Quinine 48 51 0 0 0 0 0 0 0 0999 V2000 6.3100 -0.7640 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -1.0903 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -0.2050 -0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9012 -0.7774 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -0.1299 -0.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 1.2692 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 1.5436 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 0.2082 1.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0670 -0.7360 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -0.8716 0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3063 -0.4373 0.6048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7384 -1.1969 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -0.6648 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -1.2941 -1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -1.5034 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -1.0487 -2.6215 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -0.4263 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 0.0349 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 0.6784 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 0.9010 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 1.5460 2.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 1.9915 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 0.4387 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -0.2068 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -1.4181 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 0.1782 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -2.0363 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 0.7279 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -0.6969 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -1.8688 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 1.7541 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.6869 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 1.8583 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 2.2606 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 0.2819 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -1.6928 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -0.3194 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -1.9377 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 0.6350 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.8726 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -1.6589 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -2.0165 -3.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -0.1342 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1505 1.0308 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 1.1649 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2813 2.4059 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 2.7989 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 0.6098 1.5568 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 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 8 3 1 0 24 13 1 0 10 5 1 0 24 17 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 6 4 29 1 0 4 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 8 35 1 1 9 36 1 0 9 37 1 0 10 38 1 6 11 39 1 1 12 40 1 0 14 41 1 0 15 42 1 0 18 43 1 0 19 44 1 0 22 45 1 0 22 46 1 0 22 47 1 0 23 48 1 0 M END