HMDB0098218 RDKit 3D TG(i-13:0/19:0/8:0) 131130 0 0 0 0 0 0 0 0999 V2000 1.5954 1.9420 -8.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 3.2732 -8.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 4.2237 -8.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 3.7273 -7.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 3.4560 -6.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 4.6565 -5.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 4.4608 -3.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 3.6211 -3.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 2.1835 -3.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 1.5444 -3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 0.0798 -3.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.7187 -3.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -2.2117 -3.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 -2.9407 -2.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -4.3329 -3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -5.5160 -2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -5.8304 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -5.0728 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -5.0025 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -6.0333 -0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 -3.9463 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -3.9581 0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3296 -2.9646 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -1.6538 0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 -0.6479 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -0.9506 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 0.7628 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 1.5824 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 3.0408 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 3.6717 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 5.1308 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 5.8972 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 5.8500 2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -3.8707 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.7265 1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -2.6281 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -3.5562 2.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -1.4428 2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -0.2868 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 0.2046 2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 0.6751 3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.1818 4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 0.1052 4.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -1.0805 5.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -2.1698 5.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 -1.7099 6.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -2.9108 6.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 -2.5670 7.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -4.0500 7.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 2.0919 -9.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 1.4818 -9.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 1.3335 -8.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 3.1101 -7.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 3.7355 -9.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 4.3556 -9.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 5.2134 -7.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 2.7412 -7.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 4.3863 -7.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 2.5508 -6.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 3.1984 -5.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 5.1379 -5.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 5.4907 -5.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 5.5343 -3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 4.1515 -3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.6740 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 4.1558 -3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 1.9489 -4.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 1.6303 -3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 1.6864 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 2.0448 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -0.2891 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.0059 -4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -0.3758 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -0.7206 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -2.3081 -4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -2.5162 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -2.8336 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -2.3640 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -4.5734 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -4.4261 -4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -6.4659 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -5.5504 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 -6.9553 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 -5.9343 -4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -5.7481 -3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -4.1472 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 -4.9744 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -3.2644 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -3.0268 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 0.7864 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 1.1708 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 1.4875 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 1.2190 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 3.2128 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 3.5574 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 3.1939 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 3.5936 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 5.2189 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 5.6245 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 5.5834 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 6.9604 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 6.4362 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 4.8000 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 6.3206 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -4.7813 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -3.9282 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -1.1318 3.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -1.7044 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 0.5197 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -0.6225 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -0.5765 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 1.1059 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 1.5566 3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -0.0446 4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 2.0726 3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 1.4605 5.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 0.5396 5.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -0.2061 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -1.4727 4.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.7509 6.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -2.4873 4.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -3.0123 5.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 -1.4119 7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -0.9121 5.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -3.2945 5.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1472 -3.4931 7.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 -2.0593 6.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -1.9208 8.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -3.6519 7.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -4.6733 7.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -4.7069 6.3719 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 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 22 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 22 87 1 1 23 88 1 0 23 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END