HMDB0061498 RDKit 3D PE(DiMe(9,3)/DiMe(11,3)) 129130 0 0 0 0 0 0 0 0999 V2000 -10.3017 -5.1910 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6859 -5.3996 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8081 -4.5805 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5959 -3.1418 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5056 -2.4650 1.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6039 -1.2194 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5592 -0.1722 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9345 0.0317 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8570 1.0828 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7039 0.7733 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -0.5174 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 -0.9426 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -0.1493 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 0.0472 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 0.7053 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 2.1567 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 3.0537 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 4.2911 -0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 2.5460 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 3.3591 -0.2427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9466 3.2981 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 1.9539 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 1.6636 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 2.6475 -2.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 0.3196 -2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 0.2490 -2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 0.9489 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 0.9114 -2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3905 -0.4746 -2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 -1.3007 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -2.6527 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3871 -2.7561 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3836 -2.3314 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9878 -3.2395 -0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8349 -2.6521 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6967 -3.3212 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0937 -3.0746 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9005 -3.7152 3.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8255 -1.3126 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.2227 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8899 -1.1218 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5895 0.1925 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 2.9631 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 3.7943 1.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 3.3567 3.2954 P 0 0 0 0 0 5 0 0 0 0 0 0 2.9049 3.0032 3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 2.0489 3.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 4.7032 4.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 5.8854 3.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 7.0796 4.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 7.0144 4.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8679 -1.1020 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4672 0.1018 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5060 -2.3157 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8668 -2.6686 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5290 -5.5255 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1420 -4.1150 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2137 -5.7326 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7755 -6.4803 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4219 -5.0258 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0612 -4.8979 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8203 -4.7155 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7926 -0.5242 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0240 0.7677 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6316 -0.9127 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7424 0.4426 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3085 2.0692 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4607 1.1300 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1014 0.5556 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 1.6423 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 -0.4526 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 -1.2727 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.0630 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 -0.9880 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 0.8373 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -0.5982 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -0.9901 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 0.5177 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 0.6983 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 0.2172 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4505 2.3177 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6938 2.5316 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 4.4216 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 3.9072 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 3.7276 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -0.2511 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.2622 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -0.8038 -3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 0.7704 -3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 0.5436 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 2.0133 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 1.4222 -3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5339 1.4623 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 -0.4434 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6665 -1.0390 -3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -1.4867 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9822 -0.8114 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 -3.0426 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8014 -3.3907 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 -3.8096 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4788 -2.1500 -3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7062 -2.8928 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7046 -4.4049 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9701 -1.9989 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0792 -3.5438 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4489 -2.8939 4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5627 -4.4893 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1874 -4.1452 4.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0694 0.4015 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8827 0.4405 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3925 -0.6224 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6683 0.6712 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4115 0.9217 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5336 0.1051 -2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 1.8994 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 3.0634 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 2.3940 4.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 5.9187 3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 5.9158 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 8.0070 3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 7.0685 5.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 6.7456 4.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 6.2335 5.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2036 1.0237 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2394 0.1461 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5882 0.0212 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9003 -2.7578 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6271 -1.9222 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1468 -3.6577 0.1560 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 35 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 20 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 6 52 2 0 52 53 1 0 52 54 1 0 54 55 1 0 54 4 2 0 41 33 2 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 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 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 20 83 1 1 21 84 1 0 21 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 31 99 1 0 32100 1 0 32101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 38108 1 0 40109 1 0 40110 1 0 40111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 47117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 51123 1 0 53124 1 0 53125 1 0 53126 1 0 55127 1 0 55128 1 0 55129 1 0 M END