HMDB0100931 RDKit 3D TG(i-15:0/8:0/17:0) 131130 0 0 0 0 0 0 0 0999 V2000 2.8260 -1.0561 2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -1.5907 3.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -0.5394 3.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 0.6382 4.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 1.7231 4.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 2.2523 3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 3.3626 3.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 4.5380 3.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 5.6199 3.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 6.1557 2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 7.2473 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 7.7489 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 6.7654 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 6.2143 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 5.2478 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 4.0149 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 3.0900 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 3.2761 1.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 1.9210 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 1.0028 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -0.1253 0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3109 -1.2160 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -2.3216 1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -3.0569 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -2.7755 -0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -4.2075 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -4.5888 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -5.7377 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -6.2794 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -7.3966 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -6.9076 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -5.8305 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 -5.3017 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -4.6857 -2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -4.1251 -3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -3.5331 -4.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.9272 -5.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 -3.9703 -6.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -1.7219 -5.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 0.3744 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 0.3385 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -0.1510 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 0.8251 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 1.3290 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 1.7731 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 2.8691 -2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 3.2312 -3.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 3.7079 -2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 4.0366 -2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -0.4917 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 -1.9298 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 -0.3715 3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -1.8499 4.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -2.4856 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -0.1871 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.9864 3.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 1.0845 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.3245 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 2.5411 5.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 1.3332 4.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 1.4124 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 2.6887 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.8757 3.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 3.6205 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 4.9886 3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 4.2678 4.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 5.1343 4.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 6.4799 4.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 5.3836 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 6.6411 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 8.0782 3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 6.9288 3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 8.6379 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 8.1729 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 5.9763 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 7.3288 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 5.8287 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2741 7.0935 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 5.8127 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 4.9868 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5205 4.2605 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 3.4295 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 1.4235 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 0.5256 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 -0.5141 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -1.5162 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -0.8378 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -5.0687 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -3.8425 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -3.7525 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -4.8928 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -5.3810 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -6.5087 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -5.4848 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -6.7224 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -8.1440 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -7.9322 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 -6.6848 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -7.8053 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -6.2900 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -5.0006 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -6.1651 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 -4.6018 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -5.4942 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -3.9395 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -3.4013 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -4.9602 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -2.7855 -3.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -4.4016 -4.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 -2.5412 -6.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -4.9227 -6.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -3.6607 -7.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -4.1051 -5.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 -1.4008 -6.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -1.9364 -4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -0.8944 -4.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 0.0415 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 1.6608 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 2.1241 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 0.4784 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 2.1245 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 0.8768 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 3.7210 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 2.4637 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 2.3827 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 4.0734 -3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 2.9523 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 4.6238 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 3.6609 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 3.6060 -3.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 5.1275 -3.0787 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 1 0 24 25 2 0 24 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 37 39 1 0 21 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 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 0 20 84 1 0 21 85 1 6 22 86 1 0 22 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 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 38111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 39116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END