HMDB0095902 RDKit 3D TG(12:0/18:0/21:0) 164163 0 0 0 0 0 0 0 0999 V2000 -4.8819 6.2055 3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 5.5157 2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 5.8402 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 7.2943 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 7.6356 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 6.8532 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 7.2301 -2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 6.5012 -3.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 5.0185 -3.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 4.2016 -4.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 2.7253 -4.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 2.3138 -3.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 0.8491 -3.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 0.3972 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 1.2476 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 0.8241 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1625 0.8408 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3170 0.5308 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4014 -0.7027 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3679 -2.0342 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1557 -2.5219 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9399 -2.3310 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1953 -3.2357 0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 -3.7784 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 -4.4767 0.8397 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0959 -3.7553 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -2.9002 2.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -1.7823 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 -1.3088 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -0.9918 2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -1.5371 3.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.6639 3.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -0.6072 2.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 0.3400 3.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 0.4714 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 1.4553 2.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 1.5730 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 2.5890 2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 2.7708 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 3.7808 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -5.1603 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -6.5252 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -7.1323 1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 -7.3901 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -7.2239 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 -5.8786 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -5.4675 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -6.1825 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -6.4094 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -5.2912 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 -4.2282 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -3.1869 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -2.5512 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -1.5474 -2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -0.9194 -3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.0509 -4.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 1.1802 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 2.1664 -4.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3777 3.3135 -4.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 4.2945 -5.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 5.4563 4.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 6.4978 4.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 7.0485 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 5.7958 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 4.4022 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 5.4889 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 5.1990 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 7.6575 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 7.8738 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 8.7115 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 7.4584 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 5.7635 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 7.0694 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 8.3316 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 6.9323 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 6.6827 -4.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 6.7826 -4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 4.7651 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 4.7684 -2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 4.3672 -5.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 4.4891 -5.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 2.1207 -5.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 2.5434 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 2.5264 -3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 2.8867 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 0.2288 -4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 0.7254 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 0.3330 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -0.6617 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 2.3029 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 1.1970 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 1.5579 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 -0.1882 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 1.9427 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 0.3202 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2394 0.6787 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3993 1.3892 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4072 -0.6338 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6821 -0.6066 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5819 -2.8169 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2716 -2.1910 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -3.0159 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2931 -4.5795 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -5.3198 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 -3.1983 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -4.4913 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.8937 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 0.0274 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -1.5306 4.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -2.5690 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 0.3918 3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -0.9295 4.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -1.5854 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -0.2337 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 1.3115 3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 -0.1236 4.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -0.4965 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.8182 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 0.9858 3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 2.4326 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 1.7823 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 0.5884 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 3.6006 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 2.2978 3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4246 1.7724 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 3.0261 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 4.5472 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9499 3.3178 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 4.3421 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -7.1722 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -8.4535 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -8.0649 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -7.4271 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -5.7357 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -5.1234 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -4.3601 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -5.4719 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -5.5765 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -7.1385 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -7.0157 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -7.1571 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -4.8383 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 -5.7288 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -4.6779 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -3.6712 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -3.6494 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -2.3823 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -3.2846 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -2.0005 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -2.0741 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -0.8077 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.4930 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -1.7606 -3.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -0.4669 -5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 0.4563 -4.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 1.6949 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 0.7515 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 1.6631 -5.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 2.5677 -5.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 3.8190 -3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 2.9011 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 4.1680 -6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 5.3196 -4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 4.1866 -5.2325 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 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 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 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 25 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 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 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 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 24102 1 0 24103 1 0 25104 1 1 26105 1 0 26106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 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 40129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 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 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END