HMDB0096645 RDKit 3D TG(13:0/8:0/i-24:0) 146145 0 0 0 0 0 0 0 0999 V2000 11.4571 2.2217 5.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1687 1.0852 5.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4784 -0.2507 5.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0829 -0.0959 4.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2939 -1.3438 4.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 -1.2547 4.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 -0.3869 4.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 1.0691 4.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 1.8316 3.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 1.7282 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 2.2107 2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 2.0537 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 0.6536 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -0.0335 1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 0.0125 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 -1.2397 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -1.6768 -1.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7783 -2.0384 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -1.2330 -1.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.0406 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 0.8946 -1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 0.5009 -2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 1.9596 -2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 2.5972 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 2.3428 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 0.9560 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 0.9284 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 1.3273 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 1.2942 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 -0.0490 1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 -1.0539 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 -0.5852 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1450 -1.5835 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 -2.8895 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7474 -2.6532 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8676 -2.0831 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0780 -1.8640 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7512 -0.9260 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9654 -0.6564 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0870 -0.0284 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2717 0.2260 2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3503 0.8586 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7034 -0.0924 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5531 1.1065 2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.1379 -2.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -1.7418 -3.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6791 -2.9007 -3.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 -1.0047 -4.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3966 -1.8267 -5.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -1.1434 -7.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 0.1637 -6.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7829 0.7668 -8.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 -0.1072 -9.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9053 0.6363 -10.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9462 1.9764 6.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7172 2.7178 4.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2135 3.0197 5.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2090 0.9638 5.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1600 1.2912 3.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3496 -0.5127 6.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0149 -0.9938 4.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1746 0.1668 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6475 0.7630 5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1659 -1.6872 5.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8361 -2.1836 4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4733 -2.3084 4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -1.0762 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -0.7576 5.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -0.6249 4.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6312 1.4385 5.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 1.4360 5.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 2.9341 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3396 1.6022 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 0.6723 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 2.3814 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 1.5980 3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 3.2513 3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 2.4978 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 2.6598 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 -1.9489 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 -1.5526 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 -2.7855 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -2.2313 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -3.0838 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -0.1419 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 0.2784 -3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 2.2938 -3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 2.3930 -3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.7590 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 2.5173 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 2.7102 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 3.0218 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.6685 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.1636 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.0689 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 1.6391 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 0.6848 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 2.3837 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 1.7019 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 2.0120 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 0.0766 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 -0.4025 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 -2.0774 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 -1.1305 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6816 -0.2894 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5459 0.3679 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8502 -1.1552 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 -1.7091 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 -3.4041 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8760 -3.5388 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0547 -3.6416 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 -2.0420 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5633 -1.1311 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1542 -2.8521 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8783 -1.4810 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3554 -2.8618 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3677 0.0420 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9875 -1.3956 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6159 -0.0114 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2932 -1.6134 2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3707 -0.5412 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7089 0.9848 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7061 -0.6848 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9783 0.8848 3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9666 1.7964 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1925 0.1854 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8207 -0.1177 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3358 -1.1143 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1635 1.5672 3.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1497 0.2052 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1440 1.9154 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 -0.0308 -4.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -0.7379 -5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 -2.8001 -5.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 -2.0475 -5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 -0.9283 -7.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4533 -1.8177 -7.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 0.0057 -6.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 0.8983 -6.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 0.9145 -8.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3145 1.7391 -8.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6677 -0.1964 -8.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 -1.0740 -9.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0057 1.0699 -10.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6899 1.4215 -10.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3961 -0.0449 -11.0690 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 2 0 13 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 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 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 17 45 1 0 45 46 1 0 46 47 2 0 46 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 16 80 1 0 16 81 1 0 17 82 1 6 18 83 1 0 18 84 1 0 22 85 1 0 22 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 41123 1 0 41124 1 0 42125 1 0 43126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 44131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 52141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END