HMDB0003550 RDKit 3D Calcidiol 73 75 0 0 0 0 0 0 0 0999 V2000 3.2122 1.5891 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 1.2310 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 0.9910 -2.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8316 1.0841 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 2.1225 -0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1581 2.4138 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 1.6431 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 1.0561 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 0.3285 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -0.2954 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 -0.9446 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -1.0090 2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -1.7031 3.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -1.1318 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8732 1.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1578 0.5425 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.6379 0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2343 -1.5368 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -1.9104 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.6248 0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8852 -1.2864 1.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7390 -2.3379 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 0.0420 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 0.9561 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 0.6548 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 0.5421 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 1.8648 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 0.3105 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2058 -0.4305 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 1.7070 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 1.8160 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 -0.0552 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 1.6620 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 0.1007 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 1.3748 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 3.0392 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2248 2.6108 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 2.5138 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 0.8719 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 0.2301 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -0.3133 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -0.0219 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 -1.6399 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -2.7887 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.6115 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -0.2309 3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -1.9030 3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 1.2078 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 0.8896 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 0.7798 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -2.6836 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -2.2942 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 -0.5390 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -1.3722 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -2.9810 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -2.6645 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -1.6381 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -3.3416 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -2.1667 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -2.4870 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -0.0795 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 0.6169 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 1.4584 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 1.8871 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 1.5800 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -0.1529 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 1.8559 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 2.7262 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4385 1.9231 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8496 1.2805 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 -0.2491 -2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4367 -0.3070 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 -1.2611 -0.5036 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 5 7 1 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 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 8 2 1 0 17 11 1 0 20 15 1 0 1 30 1 0 1 31 1 0 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 5 36 1 6 6 37 1 0 7 38 1 0 7 39 1 0 9 40 1 0 10 41 1 0 12 42 1 0 12 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 16 48 1 0 16 49 1 0 16 50 1 0 17 51 1 1 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 1 21 57 1 1 22 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 27 67 1 0 27 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 M END