HMDB0093957 RDKit 3D DG(18:0/19:0/0:0) 123122 0 0 0 0 0 0 0 0999 V2000 -16.4493 1.9302 3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7597 0.6525 3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9454 1.0233 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2639 -0.2363 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3506 -0.8686 2.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2398 -0.0564 2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0223 0.2904 2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9400 0.8261 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1258 -0.1757 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0009 -1.2311 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6993 -0.5109 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5566 -1.5290 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 -0.8962 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -0.0068 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -0.6423 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 -1.7373 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.5824 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 -1.2416 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -1.2089 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -1.4859 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.8637 -1.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -0.7473 -2.2962 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6773 -1.7227 -3.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -1.5393 -4.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 0.6840 -2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 0.6520 -3.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 1.8653 -3.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 2.9310 -3.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 1.9787 -4.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 0.6756 -5.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -0.4125 -4.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -0.3122 -3.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 0.7766 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 0.5151 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 1.5001 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2717 1.1899 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3685 -0.1839 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8100 -0.5245 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4053 0.3839 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8524 -0.0689 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6861 -0.0067 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1061 -0.3850 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0603 0.3567 1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8953 0.4544 3.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8645 -0.8909 3.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6484 2.5971 4.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1143 1.6279 4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9445 2.3990 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5200 -0.0868 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0711 0.2879 3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6252 1.4301 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1470 1.7593 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8129 0.0790 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0880 -1.0024 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9881 -1.8783 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0199 -1.2164 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6658 0.9587 3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9251 -0.5598 3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4624 1.0780 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2311 -0.5646 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9841 1.3922 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7113 1.6773 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9617 0.3757 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0384 -0.7547 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9756 -1.7947 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2513 -1.9426 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4901 0.2198 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7988 0.0457 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8500 -2.3368 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5285 -2.0020 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -1.5987 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4555 -0.2102 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6258 0.7241 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 0.7023 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 0.1894 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4112 -0.9127 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -2.6949 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 -2.0637 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -0.8442 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -2.5620 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -1.9534 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 -0.1726 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -1.0319 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -2.7407 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -1.7912 -3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -0.6620 -4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 1.2206 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 1.1204 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 2.5930 -5.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 2.6205 -4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 0.8670 -5.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.2784 -5.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -0.7801 -3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 -1.3316 -4.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 -1.2915 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 -0.3269 -4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 1.7968 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 0.7974 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 0.5240 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 -0.5302 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1510 1.5385 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 2.5447 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 1.3145 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 1.9779 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6527 -0.3220 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1239 -0.9192 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8175 -1.5546 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3614 -0.5048 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8991 0.2878 2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4929 1.4394 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7191 -1.1783 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2331 0.4204 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2227 -0.7441 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5273 0.9783 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5608 -0.4115 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1623 -1.4929 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0744 -0.1691 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2216 1.4096 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9159 0.8895 3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1939 1.1868 3.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1735 -1.5683 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4758 -0.7371 4.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8920 -1.3335 3.9197 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 22 83 1 1 23 84 1 0 23 85 1 0 24 86 1 0 25 87 1 0 25 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 M END