HMDB0093303 RDKit 3D DG(i-13:0/i-22:0/0:0) 117116 0 0 0 0 0 0 0 0999 V2000 13.8638 -0.1094 -3.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3956 0.2571 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5667 0.4099 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4894 -0.8476 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9334 -0.6613 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0856 0.5869 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5684 0.7114 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7420 -0.4149 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5156 -0.8092 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3463 0.0926 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4773 1.3706 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 2.1665 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 2.7081 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 1.8868 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 0.8764 2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 1.5731 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 0.5770 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -0.3603 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -1.3527 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -2.3906 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -2.0757 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -1.3071 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -0.7876 2.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.0848 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 -0.3180 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8439 0.8455 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 0.3162 -1.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 -1.2542 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3240 -0.6656 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 -0.3478 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 -0.6114 2.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 0.2694 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8466 0.3728 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0230 -0.9484 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9460 -1.8799 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3222 -1.2130 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2712 -2.1305 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6118 -1.5961 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5211 -1.2071 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1913 -0.1159 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9345 1.2217 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6159 2.2223 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1912 1.6939 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0993 0.8229 -4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0555 -0.6530 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7290 -0.8037 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8855 1.2375 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6943 -0.4953 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4772 0.6545 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4169 1.2742 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0695 -1.7901 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6634 -0.9932 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3535 -1.5859 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7771 -0.6628 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7610 1.4557 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2935 0.6460 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5488 0.6240 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2669 1.7258 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4474 -1.3058 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4829 -0.1862 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -1.2141 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 -1.7418 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 -0.5105 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 0.1577 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2386 2.0652 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8550 1.2311 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 3.0677 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 1.5659 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 3.4325 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 3.4487 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 1.5168 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 2.6588 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 0.1375 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 0.3173 3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 2.1820 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 2.2529 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 0.1017 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 1.2329 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -0.8568 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 0.2741 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -0.7666 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -1.9042 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -3.1361 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 -3.0551 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 -3.1183 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.7846 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 0.0146 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 1.3660 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 1.5454 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 1.0551 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -2.1960 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 -1.5070 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0243 -0.2716 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 1.3047 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0965 0.9680 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8388 0.8920 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5666 -0.6927 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -1.4531 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6163 -2.1436 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1089 -2.7860 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2842 -0.2783 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6355 -1.0238 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2888 -3.1340 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7713 -2.3392 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1737 -2.4248 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5627 -0.8014 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5921 -1.0835 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6573 -2.1409 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5247 -0.3038 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2028 0.0891 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1102 1.2325 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8410 2.9707 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1771 1.7271 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5410 2.7392 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0185 1.0004 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4956 2.7094 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0190 1.7767 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 25 87 1 1 26 88 1 0 26 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END