HMDB0105300 RDKit 3D TG(i-17:0/10:0/a-13:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 -4.1311 -1.9339 -6.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -3.2780 -6.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -3.6818 -5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -3.8614 -4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -2.6831 -3.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -2.9814 -2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -1.6758 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -1.6641 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.2648 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -0.0149 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8450 -0.5206 2.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 0.7492 2.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 1.0397 3.7227 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8881 0.9685 4.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 1.9439 4.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 2.0192 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 1.1132 5.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 3.0699 4.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 2.8309 4.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 2.5331 6.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 2.3738 6.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 1.2544 5.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 1.1551 5.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 0.0145 4.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 0.1694 3.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -0.9427 2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 -0.7519 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -1.7775 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3483 -1.6059 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 -0.2652 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -0.1235 -3.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 1.2339 -4.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -0.2769 -3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 2.5703 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 3.1512 2.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 4.4592 2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 5.1450 3.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 5.2067 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 5.5180 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 4.5293 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 3.8413 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 2.9297 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 1.6426 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.8435 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -0.4588 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -1.4260 2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -0.9991 3.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 -1.9835 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -2.6959 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -1.3865 -7.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.2411 -6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -1.9890 -6.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 -4.0149 -6.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 -3.2287 -7.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 -2.8471 -5.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 -4.5554 -6.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -4.3496 -3.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 -4.6579 -4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -2.3107 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 -1.8387 -3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -3.7559 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -3.2608 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 -1.5220 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.8108 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -1.9823 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -2.4248 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 0.5203 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 -0.2412 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 0.6034 4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -0.0712 4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 1.1860 5.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 4.0036 5.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 3.4076 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 3.7767 4.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 2.0857 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 3.3704 6.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 1.6000 6.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 3.3599 5.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 2.2187 7.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.4148 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 0.2730 5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 0.9618 6.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 2.1095 4.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 0.1168 4.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -0.9580 4.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 1.1233 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 0.1911 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2633 -0.8094 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -1.9472 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 0.2900 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -0.8104 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -2.7786 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -1.5740 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 -1.7020 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -2.3853 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 0.5953 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -0.1548 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 -0.8917 -4.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 1.5013 -4.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 1.1961 -4.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 2.0090 -3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 0.3341 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 0.0177 -4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -1.3454 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 2.5790 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 2.9548 4.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 4.7902 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 6.2295 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 6.2582 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 6.2478 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 5.0914 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 3.7090 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 4.7020 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 3.3902 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 3.4224 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 2.5881 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 1.9050 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 1.0709 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 0.6740 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 1.3990 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 -0.9761 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 -0.2078 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -2.3266 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 0.0526 3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -1.5530 3.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -1.2714 4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -2.7211 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -1.1751 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -1.9861 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -3.3055 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -3.4053 -0.4291 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 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 31 33 1 0 13 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 46 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 13 69 1 1 14 70 1 0 14 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 19 75 1 0 20 76 1 0 20 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 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 46123 1 0 47124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END