HMDB0003112 RDKit 3D (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol 98 99 0 0 0 0 0 0 0 0999 V2000 12.3071 0.1207 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8732 -0.4583 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5588 -0.5951 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6334 -0.1638 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 -0.2128 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 0.2593 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 0.7565 -2.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 0.1865 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 0.6308 -2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 0.6182 -2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 1.1012 -3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 1.6117 -4.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 1.1057 -3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 0.6591 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 0.6971 -2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 0.2913 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 0.3962 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 0.9167 -3.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 0.0738 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 0.1798 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -0.1035 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0879 0.0822 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2432 0.5544 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1900 -0.1636 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4321 0.0006 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6272 -0.1817 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7922 0.0893 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7044 0.5269 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1023 -0.0457 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1335 0.5074 2.0776 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0390 -0.1934 2.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7866 0.4684 2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8727 -0.6052 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6945 -0.6560 3.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5714 -1.9670 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0312 -1.1177 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 -0.0619 2.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 -2.3532 2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0449 -1.3727 3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3494 -0.6448 3.1845 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2166 0.6989 3.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8623 -0.8900 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8870 1.1250 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9322 -0.5084 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4160 0.1570 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0698 0.2702 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -0.6220 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1661 0.2749 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 1.8638 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5972 0.5257 -3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 -0.2228 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 1.0573 -3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 0.2366 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 0.7679 -4.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 2.4305 -4.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 1.9889 -5.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 1.4825 -4.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.2835 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.0944 -3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -0.0980 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 0.7877 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 0.2966 -3.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 1.9835 -3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -0.2726 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 0.5258 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.4457 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7725 -0.1767 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2517 0.6867 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 1.5620 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9535 -0.4907 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5245 0.3133 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7137 0.7469 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2593 -0.2392 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1079 1.4580 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5754 -1.0421 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8030 0.6266 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4589 1.5909 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7972 -0.5204 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8288 0.2289 3.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2318 1.4210 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1859 0.3189 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0665 -1.5431 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1801 -0.7098 4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9836 -2.6797 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5914 -1.9372 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5087 -2.3806 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -0.4632 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 0.3660 3.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9765 0.8195 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7036 -3.2295 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 -2.2837 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1056 -2.5706 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1786 -2.4684 3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6495 -1.0409 4.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1011 -1.0623 3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7239 1.2069 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7853 -0.2652 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1153 -1.9704 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 3 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 2 1 0 33 26 1 0 1 43 1 0 1 44 1 0 1 45 1 0 4 46 1 0 5 47 1 0 7 48 1 0 7 49 1 0 7 50 1 0 8 51 1 0 9 52 1 0 10 53 1 0 12 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 14 58 1 0 15 59 1 0 16 60 1 0 18 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 20 65 1 0 21 66 1 0 23 67 1 0 23 68 1 0 23 69 1 0 24 70 1 0 25 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 30 77 1 6 31 78 1 0 32 79 1 0 32 80 1 0 34 81 1 0 34 82 1 0 34 83 1 0 35 84 1 0 35 85 1 0 35 86 1 0 37 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 1 41 96 1 0 42 97 1 0 42 98 1 0 M END