HMDB0095643 RDKit 3D TG(12:0/17:0/10:0) 128127 0 0 0 0 0 0 0 0999 V2000 -6.7450 5.0997 -3.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5799 4.5522 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3169 3.3056 -2.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2546 2.3347 -3.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8502 1.0367 -3.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 0.0689 -4.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 -0.3017 -2.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 -1.2686 -3.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -0.7107 -4.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 0.5307 -4.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 1.1754 -5.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 0.2956 -5.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -0.1610 -4.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -1.0016 -5.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -1.5605 -4.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -0.4317 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 -0.9044 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -2.1139 -2.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -0.0233 -1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 -0.3346 -0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0507 -0.2921 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.3659 0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 -1.6766 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -0.9638 3.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -2.8318 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -4.1376 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -4.8194 3.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -4.2937 4.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -3.3737 5.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 -2.8505 6.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -2.0545 7.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -0.8255 7.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.9486 6.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 0.1435 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 1.4785 -0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 2.4891 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 2.2580 1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 3.8643 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8325 4.9510 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 5.2937 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 4.2434 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 4.8716 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 3.8874 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 2.7401 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 1.8030 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 0.7008 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -0.2880 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -0.9593 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 4.6102 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5741 6.1869 -3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2322 4.8686 -4.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 4.2538 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2472 5.3185 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9572 2.9239 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9292 3.6566 -3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6381 2.1233 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6139 2.8044 -3.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5046 1.2613 -4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4676 0.5883 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 -0.8592 -4.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 0.5119 -4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 0.5674 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3970 -0.8302 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -1.5364 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 -2.1962 -3.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -1.4924 -4.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5992 -0.5541 -5.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 1.2726 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 0.2785 -3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 2.1487 -4.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 1.3942 -5.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 0.9014 -6.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -0.5848 -6.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -0.8122 -3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 0.7087 -3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -1.8124 -5.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.3068 -5.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 -2.2818 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -2.1108 -4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 0.0987 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 0.2340 -3.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -1.5202 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 0.6673 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -0.4706 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -2.7329 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -2.7384 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -4.0866 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -4.8882 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -5.3609 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 -5.7823 2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -3.7707 4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -5.1580 4.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -4.0516 5.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.6861 4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -3.7482 6.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -2.2304 5.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.7464 8.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -2.7398 8.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.2958 8.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -0.1346 6.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -0.6073 5.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -0.2344 6.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 -1.9421 6.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6427 -0.3845 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 -0.2490 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 4.0178 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 3.9121 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 4.6900 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4719 5.9073 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 5.8208 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 6.1128 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 3.9443 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 3.4185 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 5.7209 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 5.3617 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 4.4270 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 3.4348 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 3.0925 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 2.1660 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 2.4092 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 1.4175 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 0.1700 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 1.1403 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 0.2166 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -1.0474 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -2.0545 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -0.7979 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -0.6543 1.6308 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 20 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 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 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 20 82 1 6 21 83 1 0 21 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 33103 1 0 34104 1 0 34105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 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