HMDB0095083 RDKit 3D TG(i-12:0/i-13:0/i-13:0) 125124 0 0 0 0 0 0 0 0999 V2000 5.6612 -3.3672 6.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -1.9508 6.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -1.8295 4.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -0.9585 6.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 0.4733 6.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 1.0700 5.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 0.9907 3.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 1.6291 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 1.5966 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 2.2585 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 2.3172 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 0.9520 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 0.9586 -2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 2.0410 -3.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.2256 -3.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.2952 -4.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -1.7604 -4.7432 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5297 -1.8556 -6.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -1.4586 -5.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -1.4090 -7.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -1.7211 -8.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 -0.9764 -6.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -0.8176 -5.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -0.4016 -4.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 -0.2435 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 -1.5340 -2.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -1.4685 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 -1.1236 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -2.0739 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -3.4749 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2214 -4.3576 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0789 -3.5652 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -2.5060 -3.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -3.5391 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 -3.8941 -3.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -4.1996 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 -3.1788 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 -2.4599 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -1.4248 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -0.3378 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 0.7338 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 1.7384 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 2.8160 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 3.9013 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 4.7459 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 4.0395 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 5.6546 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 -3.3615 5.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -4.0847 5.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -3.7518 7.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 -1.9551 7.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -1.4327 4.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 -1.3647 5.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4023 -2.8883 4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -1.1906 5.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 -1.1992 7.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 1.0549 6.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.6907 7.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 0.7604 4.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 2.1830 5.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 1.6389 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -0.0027 3.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 1.0506 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 2.6852 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 2.2539 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 0.6049 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.7377 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 3.2994 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 2.9039 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 2.9491 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 0.4162 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 0.3857 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 0.1758 -4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 0.2645 -5.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -2.1541 -4.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -1.1018 -6.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -2.8682 -6.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 -0.0146 -7.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -1.7461 -7.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -1.8340 -4.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -0.1238 -4.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 0.6204 -5.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -1.1529 -5.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 0.0937 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 0.5712 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -2.3801 -3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -1.7608 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 -2.3975 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -0.6516 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 -1.1974 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4895 -0.0685 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2626 -1.7205 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5570 -2.0740 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1247 -3.8941 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1050 -3.7108 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 -5.0549 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 -4.9503 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8598 -2.9267 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 -3.2847 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -4.6088 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -4.7508 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -4.9309 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -2.5016 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -3.7733 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -1.9750 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -3.1858 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 -1.8913 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -0.9433 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -0.8140 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 0.1709 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 1.2634 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 0.3182 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 1.2429 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 2.0781 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 2.2777 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 3.1681 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 4.5087 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 3.4131 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 5.4626 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 3.9764 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 3.0552 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 4.6237 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 6.5677 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 5.1921 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 6.0322 -1.0695 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 2 0 13 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 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 30 32 1 0 17 33 1 0 33 34 1 0 34 35 2 0 34 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 44 45 1 0 45 46 1 0 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 16 73 1 0 16 74 1 0 17 75 1 6 18 76 1 0 18 77 1 0 22 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 32100 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 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 M END