HMDB0100999 RDKit 3D TG(15:0/10:0/14:0) 128127 0 0 0 0 0 0 0 0999 V2000 6.7661 5.9286 -3.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 4.4489 -3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 4.2215 -5.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1304 2.7654 -5.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 1.9705 -5.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 0.4931 -5.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -0.2683 -4.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 -1.7218 -5.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -2.4622 -4.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -2.6923 -3.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 -3.5477 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -3.9626 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1048 -3.0861 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -2.3226 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 -1.2761 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -0.6784 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -0.8784 -0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 0.1322 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 0.3057 -1.5394 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5692 -0.8817 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -0.5095 -2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -1.4189 -2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -2.5507 -3.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 -1.1205 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -1.5923 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 -1.1757 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 -1.4612 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -2.8334 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -3.8155 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -5.1517 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -5.0781 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -4.6794 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -4.6502 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -3.6569 3.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -2.2307 2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.2581 3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 0.5895 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 1.7446 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 2.6055 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 1.9915 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 3.2774 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 3.5769 2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 2.4697 3.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 2.8974 4.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 1.8557 5.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 2.3042 6.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 1.2583 7.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 1.7011 8.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 6.0868 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 6.4382 -3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 6.3529 -3.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 3.9300 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8368 4.0641 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 4.5566 -5.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 4.8377 -5.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 2.6699 -6.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0737 2.3683 -5.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 2.0192 -3.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 2.3401 -5.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 0.3805 -6.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 0.0918 -5.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 0.1545 -5.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -0.0184 -3.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.2220 -5.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -1.7962 -6.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 -2.0211 -4.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 -3.4851 -5.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 -1.7970 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -3.3342 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -4.4647 -3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 -2.9688 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 -4.7942 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -4.5956 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 -3.7420 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 -2.4091 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -3.0655 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -1.8657 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 1.1278 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -0.1143 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 1.1681 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -1.7386 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 -1.1351 -3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 -0.0450 -3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 -1.6575 -3.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -2.7065 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 -1.2391 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 -1.5332 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 -0.0425 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -0.9222 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -0.9497 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -3.3079 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -2.8035 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 -4.0530 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 -3.5392 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -5.3726 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -5.9670 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -6.1446 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -4.5265 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -5.4603 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -3.6730 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -5.6502 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -4.4611 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -3.8777 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -3.7526 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -1.9523 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -2.1838 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -0.2815 3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -0.9871 4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -1.6291 4.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 2.0579 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 1.1422 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 4.1287 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 3.3527 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 3.7007 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 4.4724 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.5119 3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 2.3600 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 3.8436 4.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 3.0051 5.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 1.8448 4.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 0.8402 5.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 3.2524 6.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 2.3008 7.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0941 1.1871 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 0.2706 7.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4080 1.2587 9.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 1.3394 9.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5616 2.8053 8.9900 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 19 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 18 78 1 0 18 79 1 0 19 80 1 6 20 81 1 0 20 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 36109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END