HMDB0070344 RDKit 3D TG(i-24:0/i-14:0/i-13:0) 164163 0 0 0 0 0 0 0 0999 V2000 -4.4882 3.1540 5.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 2.2362 6.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 0.9224 5.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 2.8927 6.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 3.4143 4.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 4.0475 4.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 3.0860 5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 1.8798 4.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 2.3761 2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.4684 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 0.6232 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 -0.3620 2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -1.1955 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 -0.6349 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 0.5115 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 0.7661 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 1.8732 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 3.1492 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 4.2282 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 5.4828 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 6.5810 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 6.4047 -2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 5.1284 -3.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 5.0688 -4.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 6.0966 -4.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 3.8312 -4.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 3.5987 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2139 2.1312 -5.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3692 1.8451 -3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 0.4957 -3.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -0.0413 -2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.6950 -1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -1.4915 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 -1.6476 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -0.8703 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -1.3177 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -0.4166 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 -0.6898 2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -0.6645 3.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -0.8995 4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -0.8917 5.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 -1.9092 5.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -3.3316 5.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 -1.7714 4.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 1.3758 -5.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 0.4131 -6.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 0.2079 -7.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -0.3624 -7.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 -1.6543 -6.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -2.4070 -6.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -3.6745 -6.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -3.4471 -4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -4.7356 -4.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -4.5854 -2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 -5.9245 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 -5.9281 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -5.3866 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -5.4523 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 -4.6421 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -4.9653 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 2.5487 5.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 3.8916 6.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 3.6624 4.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 1.9739 7.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 0.0695 6.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 0.7153 5.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 0.9539 4.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 3.7378 6.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 2.1272 6.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 2.6102 4.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 4.2479 4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 4.6324 3.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 4.8126 5.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 3.6187 5.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 2.7567 6.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 1.2918 4.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 1.3266 4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 2.9677 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 3.1955 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 0.7831 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 2.1237 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 1.1655 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -0.0548 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 0.1485 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.9945 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -1.7441 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -2.0861 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -0.3680 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -1.4852 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 0.3748 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.4410 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 1.0020 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -0.1800 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 1.5397 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 2.0538 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 3.5241 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 3.0326 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 4.4655 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 3.8951 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 5.8717 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 5.2728 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 7.5581 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 6.7587 -3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 7.2481 -3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 6.6093 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 4.9426 -4.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 4.2801 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 3.8840 -6.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 4.2012 -4.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 1.8837 -5.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 2.2001 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 2.4418 -3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -1.8591 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -2.1344 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -2.7285 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -1.2230 -3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -0.8921 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 0.2010 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -2.3466 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 -1.2670 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4051 -0.5315 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 0.6678 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 0.1201 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 -1.6227 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -1.5322 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 0.2407 3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -1.8999 4.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -0.1640 5.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 0.1185 5.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -0.8999 6.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -1.7821 6.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -3.5806 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 -3.5357 6.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -4.0128 5.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.8078 3.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -1.8242 4.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -2.5784 3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -0.6735 -8.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 0.1988 -7.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -2.2646 -6.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -1.3473 -5.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.7444 -7.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -2.6720 -7.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -4.3960 -6.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -4.1334 -6.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 -2.9390 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -2.7447 -4.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -5.4188 -4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -5.2919 -4.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -4.1528 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -3.9318 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -6.3599 -2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -6.6431 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -6.9655 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -5.3156 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -4.3066 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -5.9580 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -6.4999 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 -3.8987 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -4.0679 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 -5.2727 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -3.9635 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 -4.8925 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -5.6571 3.6700 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 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 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 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 28 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 21102 1 0 21103 1 0 22104 1 0 22105 1 0 23106 1 0 23107 1 0 27108 1 0 27109 1 0 28110 1 6 29111 1 0 29112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 43132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 44137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END