HMDB0097378 RDKit 3D TG(13:0/15:0/12:0) 131130 0 0 0 0 0 0 0 0999 V2000 6.0548 2.3455 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 3.5460 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 4.6149 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 5.8421 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 5.5669 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 6.8459 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 6.6840 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 5.6121 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 5.5749 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 5.3781 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 5.3901 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 4.2918 3.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 2.9544 3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 2.1620 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 1.8240 2.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 2.2618 3.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 0.9585 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 0.6864 1.7326 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8178 1.1912 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 0.5088 -0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.8703 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.8240 -1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 0.3551 -3.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -0.3881 -3.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 0.3703 -3.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -0.5501 -4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -1.7529 -3.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -1.5983 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -1.0676 -2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -0.9250 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 0.0194 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7418 1.4660 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 1.9299 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -0.7575 1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -1.2868 3.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 -2.5959 3.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 -3.1969 2.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -3.2231 4.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -3.7039 4.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -4.7478 3.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -4.3638 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -5.5485 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -5.1738 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -4.7623 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -5.7631 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -6.9887 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -8.0646 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -7.5781 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -7.1589 -3.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 2.4085 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 1.4043 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1323 2.2603 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 3.2341 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 3.9460 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 4.1618 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 4.8081 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 6.2897 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 6.5840 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 5.2162 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 4.8099 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 7.6403 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 7.1492 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 7.6421 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 6.5275 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 5.7233 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 4.6322 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 4.9121 3.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 6.6200 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 4.4883 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 6.2902 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 6.4049 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 5.3935 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 4.2125 4.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 4.6434 4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 2.9739 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 2.3157 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 2.6258 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 1.1385 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 1.2677 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 0.9562 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 2.2628 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 -0.3214 -3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.1819 -3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -1.3244 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -0.6952 -4.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 1.2596 -4.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 0.7123 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 0.1378 -4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.8267 -5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 -2.4787 -4.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 -2.3264 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.0176 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -2.6202 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -1.7835 -3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 -0.1605 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 -1.9851 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -0.7662 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 -0.0990 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -0.2076 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 1.7645 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 2.0317 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 2.1523 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 2.9303 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 1.2912 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.3694 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -0.8095 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -4.1146 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -2.4987 5.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -2.8030 4.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -4.0728 5.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -5.7331 3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 -5.0064 3.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -3.9480 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -3.5352 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -5.7043 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 -6.4571 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -5.9921 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -4.3122 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -3.7843 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -4.5476 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -5.9977 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -5.3374 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -7.3951 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -6.6767 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -8.9017 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -8.4340 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -8.4480 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -6.7851 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -7.9018 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -6.1569 -3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -7.0604 -3.8312 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 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 1 0 32 33 1 0 18 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 48 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 18 79 1 1 19 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 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 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END