HMDB0069966 RDKit 3D TG(a-25:0/a-17:0/10:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 -4.5584 -1.7368 5.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -1.5866 3.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 -2.8819 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -2.8760 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -2.6006 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 -3.6021 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -3.4042 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 -3.4926 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -3.4093 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 -2.1811 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -1.8342 1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 -1.3786 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.2394 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 0.9980 -0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2881 2.0808 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 2.5805 -1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 3.2155 -2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 3.2860 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 3.8206 -3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 3.4558 -4.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 3.5460 -4.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 3.3746 -5.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 3.2286 -5.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 1.9821 -4.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.0147 -3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 0.3022 -4.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -0.7471 -3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -1.2907 -4.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -2.3326 -4.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -2.8789 -5.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -3.8184 -6.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -3.7008 -7.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -3.9877 -6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -5.4488 -6.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -5.6641 -5.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -7.1011 -5.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -7.5327 -4.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -8.9797 -3.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -9.4195 -2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -8.5893 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -10.8672 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -11.7929 -3.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 0.7515 1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 1.2415 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 1.8171 0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.0974 3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 1.8213 3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 1.3132 2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 2.1295 3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 3.5575 2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 4.3600 3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 4.5334 4.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 5.1995 5.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 6.5829 4.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 7.5277 4.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 7.8178 6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 8.4635 7.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 9.8540 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 10.0843 5.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 10.4119 8.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 9.5615 8.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -0.7734 5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -2.5414 5.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6319 -2.0547 5.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -1.2760 3.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 -0.7766 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -3.7192 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 -3.0811 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 -2.1047 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 -3.8669 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -1.5703 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -2.7024 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -4.6539 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -3.6476 3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -2.4251 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -4.1998 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -4.4170 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -2.6596 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -4.2901 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -3.5798 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -0.5318 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 0.0378 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 1.4147 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 1.5642 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 2.8350 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 3.6906 -4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 4.9543 -3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 4.1875 -5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 2.4634 -5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 4.6326 -4.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 2.8988 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 2.6386 -6.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 4.3629 -6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.6338 -6.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 4.0337 -4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 1.3813 -5.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 2.2612 -4.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 0.2310 -3.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 1.4601 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 0.9483 -4.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -0.2776 -5.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -0.2071 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -1.5015 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -1.4302 -5.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.3380 -4.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -3.1604 -3.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -1.9126 -3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9514 -3.2759 -4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -1.9665 -5.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -3.8398 -6.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -4.9104 -5.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -2.6399 -7.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -4.2919 -8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -3.3632 -5.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 -3.9483 -7.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -5.6269 -5.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -6.1238 -7.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -5.0449 -4.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -5.4610 -6.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -7.8012 -6.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -7.1913 -4.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -7.4392 -4.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -6.8937 -3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -9.6569 -4.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -9.1446 -3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -9.2826 -2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -8.4149 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -9.1346 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -7.6125 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 -11.1429 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -11.0202 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -12.2209 -3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 -11.3069 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -12.6557 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 1.5341 3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 0.0325 3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 2.9111 3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 1.6784 4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 1.3000 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 0.2652 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 2.0465 4.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 1.6547 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 3.4591 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 4.0535 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 5.3873 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 3.9046 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 5.0604 4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 3.5181 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 5.3399 6.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 4.5444 5.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 6.9791 5.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 6.4297 3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 8.4731 4.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 7.1094 4.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 6.8339 6.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 8.4298 6.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 7.8076 7.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 8.5553 8.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 10.5716 6.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 10.9074 6.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 9.2772 5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 10.6124 4.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 11.4335 8.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 10.4258 9.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 10.1681 8.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 8.8175 7.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 8.9827 9.5407 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 2 0 10 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 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 39 40 1 0 39 41 1 0 41 42 1 0 14 43 1 0 43 44 1 0 44 45 2 0 44 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 58 60 1 0 60 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 13 81 1 0 13 82 1 0 14 83 1 6 15 84 1 0 15 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 22 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 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 40127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 42134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 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 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END