HMDB0068881 RDKit 3D TG(i-22:0/i-12:0/13:0) 152151 0 0 0 0 0 0 0 0999 V2000 -1.6315 7.2912 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 6.4096 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 5.9220 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 5.0308 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 4.5773 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6737 3.6884 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8585 3.2598 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4858 2.4733 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 1.2610 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 0.3499 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2517 0.7732 -2.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 1.9730 -3.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 2.1154 -4.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 2.9783 -5.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 1.2639 -4.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 1.2594 -5.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 0.1705 -4.7193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2207 0.2916 -5.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.5832 -5.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 2.0234 -3.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 1.2189 -2.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 3.3462 -3.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 3.4940 -1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 3.5577 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 3.5993 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 2.3176 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.3816 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 1.0480 2.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 1.1590 4.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -0.1437 4.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.0263 6.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 1.0237 6.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 0.5469 6.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 1.5291 7.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 0.9715 6.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 0.6280 5.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 1.7730 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 1.2457 3.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6763 2.3575 2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 1.9443 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 1.3511 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 1.0350 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 -1.1201 -4.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -1.8367 -3.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -1.2487 -2.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -3.1917 -3.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -3.5875 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -4.9541 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -6.0374 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -5.9505 -1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -7.0417 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -6.9692 -3.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -7.9085 -4.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -9.3721 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -9.8942 -2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 -10.1307 -4.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 7.2294 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 7.0337 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 8.3720 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 7.0415 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 5.5992 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 5.3898 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 6.7878 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 5.6310 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 4.1569 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 4.0833 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3397 5.4671 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 4.3099 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 2.8398 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5456 2.6149 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4338 4.1432 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 3.1077 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5156 2.1008 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 1.5247 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 0.7367 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9097 -0.5977 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 0.0085 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 -0.0959 -3.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 0.9874 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 2.1188 -4.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2576 2.8700 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 1.1766 -6.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 2.2208 -5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 0.3804 -3.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -0.4098 -4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 0.1600 -6.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 3.4602 -3.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 4.1644 -4.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 4.4099 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 2.6374 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 4.5701 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 2.8389 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 3.6389 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 4.4746 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 2.1197 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 1.4947 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 2.7011 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 3.1148 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 0.7485 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.2947 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 2.0091 4.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 1.3924 4.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -0.8828 4.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -0.5725 4.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -0.9258 6.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 0.4946 6.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 2.0416 6.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.0994 7.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.2468 5.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 -0.3959 7.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 1.7019 8.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 2.4937 6.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 1.7078 7.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2713 0.0518 7.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 0.1763 5.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -0.1861 5.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 2.5663 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 2.2640 4.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 0.4994 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7021 0.7304 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 2.8517 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 3.1270 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 2.8979 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1288 2.0136 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 0.3042 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 1.2871 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 0.0004 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 1.1929 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 1.2403 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -3.2318 -4.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -3.8962 -4.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -2.8732 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 -3.4130 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -5.0425 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -5.1263 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -5.9520 -3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -7.0213 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -6.0696 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -4.9326 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -6.9721 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -7.9900 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -7.0589 -4.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -5.9243 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -7.6874 -5.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -7.6282 -3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 -9.5944 -4.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -9.2225 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -10.1746 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -10.8463 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -11.1117 -5.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -9.4971 -5.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 -10.3281 -4.1139 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 40 42 1 0 17 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 54 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 6 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 16 82 1 0 16 83 1 0 17 84 1 1 18 85 1 0 18 86 1 0 22 87 1 0 22 88 1 0 23 89 1 0 23 90 1 0 24 91 1 0 24 92 1 0 25 93 1 0 25 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 28100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 42129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 M END