HMDB0071306 RDKit 3D TG(10:0/20:0/i-19:0) 158157 0 0 0 0 0 0 0 0999 V2000 1.5577 2.5842 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 3.5793 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 4.3159 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 5.2901 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 6.1337 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 5.4813 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 4.7068 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 4.1389 3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 3.1133 3.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 2.7264 3.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 1.7656 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 1.7885 2.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5703 2.9811 2.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 4.1769 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 3.8412 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 3.6352 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 3.1641 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2143 3.0498 -3.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 2.4603 -4.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 1.0550 -4.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 0.4535 -3.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 0.3661 -4.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -1.0086 -4.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2952 -1.8165 -5.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 -3.1874 -5.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -4.0820 -4.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -3.5554 -3.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -5.5261 -4.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -6.0243 -4.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 -5.5380 -5.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -6.0244 -5.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -5.7688 -3.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -6.2089 -2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -6.1310 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -4.8202 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -4.1683 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -1.2677 -4.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -0.6808 -2.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -0.7813 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -1.3826 -2.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.2357 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -0.5421 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 0.0700 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -0.1781 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 0.4173 2.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.0089 3.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -1.3345 4.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -1.9341 5.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -2.2863 4.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -3.3160 3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -3.7436 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -2.8818 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -1.6345 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.9208 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -1.7474 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9643 -0.9537 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5766 0.3058 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9787 -1.7747 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 1.7720 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 2.2098 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 3.0811 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 4.3107 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 3.0595 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 3.6009 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 4.8834 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 5.9965 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 4.8194 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 6.8464 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 6.8272 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 4.8435 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 6.2616 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 3.8692 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 5.3680 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 3.5998 4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 4.9496 4.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 3.5330 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 2.2475 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.2926 4.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 3.6868 4.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 0.7091 3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 1.7063 4.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 1.4754 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4847 0.9387 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3464 2.7512 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1116 3.3333 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5011 4.9807 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 4.5496 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 4.7061 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 2.9606 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9434 2.9949 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 4.6613 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 3.8305 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 2.1776 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 4.0696 -3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 2.4593 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 3.0617 -4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 2.5610 -5.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 -1.3504 -3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 -1.6867 -6.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 -1.4342 -6.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 -5.9864 -4.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 -6.0013 -5.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -7.1492 -4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -5.7477 -3.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -4.4045 -5.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 -5.7571 -6.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -5.7292 -6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -7.1847 -5.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -6.2754 -4.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -4.6734 -3.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -7.1946 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 -5.4733 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -6.9002 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -6.5129 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 -4.0921 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -4.8634 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -3.7391 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -4.8541 -2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 -3.2788 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 -0.7704 -5.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -2.3340 -4.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 0.8458 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -0.7414 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -0.1501 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -1.6612 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -0.3253 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 1.1643 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 0.4782 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -1.1702 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 1.5427 2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 0.5326 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 0.6782 4.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 0.4509 3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -2.0510 3.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -1.2548 5.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -1.2458 5.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 -2.8646 5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -1.4307 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -2.8510 5.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 -4.2402 3.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -3.0798 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 -4.7091 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -4.2112 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 -3.4863 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -2.6805 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1830 -1.7177 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -0.9186 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -0.5766 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -0.0249 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 -2.6429 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 -2.0260 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1379 -0.6743 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2962 0.6919 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0896 0.0704 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 1.0499 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1029 -1.4353 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9804 -1.7060 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7029 -2.8589 -1.8671 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 23 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 23 98 1 1 24 99 1 0 24100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END