HMDB0094283 RDKit 3D DG(21:0/15:0/0:0) 120119 0 0 0 0 0 0 0 0999 V2000 -13.1333 -3.6840 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5763 -2.5153 2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4849 -2.4569 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2866 -1.5394 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2695 -0.0847 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1070 0.4500 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2530 1.9642 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2800 2.7701 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8649 2.8794 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0095 1.6830 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5521 2.0405 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 2.6528 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0113 2.9999 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 3.9955 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 4.2615 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 3.0442 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 2.5030 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 1.2308 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.1127 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -1.1260 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -0.9108 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -0.1713 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.5506 -1.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -1.5446 -2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -2.0161 -2.3857 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7353 -3.4018 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -3.2111 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -1.2192 -1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -0.8038 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -1.1678 -2.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 0.0461 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 0.2551 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 -0.9856 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 -0.7300 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9546 0.2969 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3358 0.3417 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1334 1.4059 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5392 1.5111 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3054 0.2134 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4211 -0.1120 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1884 -1.4064 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3490 -1.7892 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1145 -3.0714 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3155 -3.5116 3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4284 -3.7940 3.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1157 -3.2945 3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2635 -4.5684 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5476 -2.7826 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6427 -1.6693 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5550 -2.3192 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4696 -3.5175 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0839 -1.8201 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3473 -1.8941 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1694 0.3876 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2385 0.3318 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2099 0.0645 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1207 0.1542 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4722 2.3198 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2629 2.1245 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6541 3.8653 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3800 2.4722 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3881 3.6119 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7702 3.4737 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2840 1.0233 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0718 1.1664 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 2.6171 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 1.0502 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9917 3.6201 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 2.0416 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 2.0702 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 3.4675 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 3.6456 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 4.9206 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 4.6685 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 5.0101 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 3.2971 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 2.2950 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 3.2281 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 2.2031 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 0.9487 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 1.5329 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 0.4362 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 -0.1230 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -1.9995 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -1.4174 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -2.2578 -3.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -0.5099 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -2.2132 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 -3.7245 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 -4.1031 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -2.9649 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.5306 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 1.0030 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.9483 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 0.6784 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -1.4801 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -1.7425 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7251 -1.7021 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1677 -0.5179 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 0.0128 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.3061 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8181 -0.6723 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2472 0.5487 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6548 2.3941 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1728 1.3718 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0599 2.2887 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 1.7513 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8889 -0.6386 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3249 0.3951 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9543 0.7238 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4032 -0.2052 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1821 -1.2944 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6523 -2.1982 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3271 -1.8883 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9206 -0.9717 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0846 -2.9463 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5351 -3.8779 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0902 -4.3144 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3772 -4.0197 3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6290 -2.7195 3.9932 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 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 2 0 21 23 1 0 23 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 2 0 29 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 43 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 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 6 26 89 1 0 26 90 1 0 27 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 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 M END