HMDB0064919 RDKit 3D TG(21:0/i-15:0/i-16:0) 167166 0 0 0 0 0 0 0 0999 V2000 6.3841 2.1229 -4.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 0.7318 -5.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 -0.2968 -4.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 -0.3407 -3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.3444 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 -1.0720 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0882 0.2698 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 0.2538 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 1.5089 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 2.6654 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 3.9530 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 3.8018 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 5.1200 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 4.9688 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 6.2572 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 6.1526 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 5.7069 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 6.7100 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 6.5481 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 6.3265 -1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 5.0586 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 4.8542 -1.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 4.0547 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 2.8350 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 1.8725 -1.2944 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4520 0.5537 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 0.0946 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 -1.0507 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -1.7347 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 -1.5311 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 -0.7827 3.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -1.3113 4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -1.2048 4.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -1.7331 5.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -1.6580 5.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -2.1747 6.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1219 6.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -2.6214 7.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -4.0344 7.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -5.0100 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -4.9937 6.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -6.0050 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -6.0628 4.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -5.5640 3.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 2.4178 -2.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 2.6730 -3.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 2.3670 -3.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 3.2453 -4.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 3.4189 -5.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 2.3884 -6.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 1.2173 -6.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 0.0780 -5.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 -1.0037 -5.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -2.2061 -4.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -3.3188 -4.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 -4.4887 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -4.2213 -2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 -5.5036 -2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 -5.4230 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 -5.1394 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4558 -6.6984 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.3997 -4.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7005 2.1181 -3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0400 2.8778 -5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8253 0.4319 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 0.7458 -5.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5867 -0.1575 -3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 -1.2817 -4.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 0.6621 -3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -0.7009 -4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -2.3137 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 -1.5740 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3766 -1.0621 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -1.8687 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 1.0856 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 0.3718 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 -0.6218 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.0138 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 1.6614 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 1.3189 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.4908 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4044 2.7898 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 4.1434 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 4.7953 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 3.0605 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 3.5848 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 5.4659 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 5.8741 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 4.7298 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 4.1977 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 7.1548 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 6.5182 3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 7.1858 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 5.5000 3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 4.6840 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.6277 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 6.8260 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 7.7635 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 7.4661 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 5.7339 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 6.2908 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 7.1990 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 2.3279 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8473 3.0574 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 1.6790 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -0.1654 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5063 0.6359 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 -2.6152 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 -1.3301 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 -0.8651 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 0.2995 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -0.7366 5.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 -2.3763 4.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -0.1498 4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -1.8184 3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -2.7680 5.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 -1.0442 6.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -2.2632 4.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -0.5887 5.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -1.4607 7.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -3.1486 6.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -2.6242 5.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -1.0564 6.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -2.4430 7.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -1.9826 8.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -4.1183 7.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -4.3025 8.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 -4.8445 5.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -6.0265 6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -4.0203 5.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 -5.3427 7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -6.9810 5.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -5.0302 4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 -6.7206 3.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -6.3292 5.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -6.0938 3.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -4.4552 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -5.7726 2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6030 4.2544 -4.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0852 2.6524 -5.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 4.1046 -5.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 4.2245 -6.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 2.9561 -7.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 2.0805 -7.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 0.7781 -7.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 1.4725 -5.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 -0.4222 -6.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 0.2291 -4.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -0.6245 -4.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -1.2475 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -2.6353 -5.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -1.9021 -3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -2.9737 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -3.5814 -5.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -5.3714 -3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 -4.8066 -4.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -3.4389 -2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -3.9985 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -6.3713 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -5.6960 -3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4174 -4.5940 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 -5.7297 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -4.0863 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 -5.5375 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 -6.9809 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4328 -6.6001 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -7.5441 -1.6953 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 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 25 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 59 60 1 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 24103 1 0 24104 1 0 25105 1 6 26106 1 0 26107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END