HMDB0110087 RDKit 3D TG(i-19:0/a-15:0/i-12:0)[rac] 149148 0 0 0 0 0 0 0 0999 V2000 3.8984 6.0986 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 5.2179 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 5.6791 2.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 7.0904 3.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1525 4.8114 3.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 3.3476 3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 3.1626 2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3911 1.7367 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 1.1649 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2717 -0.2723 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -0.8332 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -2.2714 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -2.8768 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 -2.1481 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -2.7783 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 -3.8216 -1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.3009 -3.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -2.9248 -3.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0104 -2.0824 -3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 -0.7874 -4.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 0.0564 -3.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -0.3456 -3.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 1.4560 -4.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 2.4072 -3.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 2.1000 -2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 2.8249 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 2.5707 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 2.7687 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 2.5448 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 1.1676 1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 0.9398 3.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -0.4678 3.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -0.6187 5.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -1.9987 5.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -2.1202 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -1.9278 7.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -2.0976 9.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 -1.9316 9.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -2.1304 11.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -0.5399 9.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -3.3571 -5.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -4.0057 -5.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -5.1538 -5.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -5.6553 -4.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -5.8954 -5.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -5.3495 -5.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 -3.9707 -5.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 -3.4227 -5.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 -2.0525 -5.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 -2.0719 -7.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2006 -0.7226 -7.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -0.7054 -9.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1894 -1.0628 -10.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 -2.4111 -10.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 -0.8764 -11.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 5.5477 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 6.5661 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 6.9291 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 4.1781 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 5.2038 3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 5.7223 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 7.4612 3.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 7.7835 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 7.0955 4.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 4.8604 4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 5.1114 4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 2.8020 4.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 3.0019 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 3.7715 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2688 3.4527 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 1.5729 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 1.1292 2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 1.2766 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 1.7767 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 -0.3391 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -0.8879 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -0.2433 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -0.8493 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -2.8447 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9305 -2.3098 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 -2.9662 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -3.9290 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -2.2373 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -1.0775 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 -3.8302 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -1.9148 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -2.5872 -3.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 1.7782 -4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 1.5571 -5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 3.4228 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 2.4922 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 0.9949 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 2.0925 -3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 3.9463 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 2.6236 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 1.4475 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 3.1335 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 3.7560 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 2.0005 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 2.6917 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 3.3448 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 0.4310 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 0.9916 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 1.6553 3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 1.0042 3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -0.6270 3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -1.2371 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -0.3613 5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 0.1106 5.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -2.1235 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 -2.7945 5.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 -1.3172 7.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -3.0936 7.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 -0.9621 7.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -2.7247 7.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -3.1380 9.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -1.4238 9.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -2.6481 9.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -3.1380 11.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -1.3349 11.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -2.0199 11.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -0.4517 10.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 -0.4086 8.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 0.2518 10.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.5326 -5.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -4.1064 -5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 -6.9656 -5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 -5.8818 -6.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -5.3281 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 -6.0173 -5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -3.2940 -5.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -4.0826 -6.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 -3.3039 -4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3648 -4.1031 -5.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 -1.7463 -5.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -1.3090 -5.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -2.4832 -7.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 -2.7770 -7.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 -0.4691 -7.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 0.0843 -7.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2372 -1.3140 -9.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 0.3423 -9.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -0.2809 -10.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -2.4937 -9.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 -3.2218 -9.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -2.7079 -11.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 -1.5302 -12.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 -1.3234 -11.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 0.1628 -12.0313 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 3 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 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 18 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 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 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 18 85 1 1 19 86 1 0 19 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 39119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END