HMDB0029561 RDKit 3D (+)-Calycanthine 52 57 0 0 0 0 0 0 0 0999 V2000 1.5201 3.1366 2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 1.8589 1.6922 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 0.7886 1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -0.5445 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -0.5802 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -0.6968 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -1.8621 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 -1.8540 -2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -0.7097 -3.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 0.4584 -2.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 0.4638 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 1.6717 -0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 1.8416 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 0.6331 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 0.7994 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -0.4105 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 -1.5726 2.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -2.7421 2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -1.7534 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 -1.7747 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 -0.7133 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 -0.8898 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.1701 -3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 1.3947 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 1.5569 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 0.5160 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 3.4785 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 3.8938 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 3.1223 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.8084 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 1.0502 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -1.0575 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -1.1969 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -2.7556 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -2.8032 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 -0.7471 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 1.3812 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 2.4452 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 2.7988 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 1.5425 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 1.3245 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -0.6928 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -0.2328 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -3.5101 2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -3.2092 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -2.4981 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 -2.7023 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -2.6056 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 -1.8718 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 0.0715 -4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 2.2572 -3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 2.5226 -1.5668 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 13 2 1 0 26 14 1 0 14 5 1 0 26 21 1 0 19 5 1 0 11 6 1 0 1 27 1 0 1 28 1 0 1 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 7 34 1 0 8 35 1 0 9 36 1 0 10 37 1 0 12 38 1 0 13 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 18 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 20 48 1 0 22 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 M END