HMDB0094526 RDKit 3D DG(i-24:0/12:0/0:0) 120119 0 0 0 0 0 0 0 0999 V2000 -15.9063 1.7238 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8476 2.6175 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6465 1.8560 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0055 1.0999 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8017 0.3497 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1575 -0.4048 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9514 -1.1741 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8587 -0.2505 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4247 0.7439 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3895 1.7362 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0317 1.2679 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 0.5998 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 0.7700 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 -0.2612 1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 -0.9067 2.5764 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0367 -2.4093 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -2.7985 1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -0.6377 3.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -1.0134 2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -0.5377 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 0.3385 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 -1.0127 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 0.0141 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.3290 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 1.2424 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 0.6267 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 1.4160 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 0.9650 -1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -0.2955 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -1.5499 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -2.7907 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 -2.8476 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -4.0006 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1773 -4.2021 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2880 -3.2396 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9581 -1.8969 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1963 -0.9555 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6454 -0.7919 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8813 0.1238 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5483 1.4456 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6567 2.4271 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2718 2.7812 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3338 3.8934 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 1.6406 1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8903 2.2621 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6732 1.5398 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9588 0.7882 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5038 3.3855 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2633 3.1556 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9325 2.5790 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9542 1.1267 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6385 1.8994 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7262 0.4920 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1519 -0.3480 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1164 1.0626 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9777 0.2057 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9201 -1.1713 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5277 -1.6802 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2093 -1.8760 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0566 -0.9619 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2691 0.1934 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3448 1.2942 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0861 0.1961 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7735 2.3012 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3478 2.5162 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 2.1562 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 0.5939 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -0.6860 3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -2.9964 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 -2.5247 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -2.8406 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -1.2137 4.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 0.4289 3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -1.2864 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -1.9206 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -0.4028 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 0.2273 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 2.0014 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 1.7743 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 0.7140 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 2.2823 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -0.3641 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 0.4810 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 2.4946 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 1.5559 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.7905 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 1.1531 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 -0.2442 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 -0.3128 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -1.5912 -2.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -1.7515 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -2.8266 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 -3.6474 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -3.1273 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -1.9318 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1897 -3.8630 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -4.9545 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 -5.2131 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 -4.4442 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 -3.6771 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -3.1708 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -1.3696 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 -1.9351 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7536 -0.0046 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9668 -1.3721 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 -0.4042 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -1.7781 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6362 -0.3862 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1310 0.1674 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6821 1.8553 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0639 1.3517 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4595 2.0553 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 3.3663 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6182 3.2182 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7933 4.1916 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9976 3.4111 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7161 4.7100 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1134 2.0672 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6313 1.3398 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2474 0.8613 0.8349 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 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 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 15 68 1 1 16 69 1 0 16 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 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 43115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 M END