HMDB0097202 RDKit 3D TG(i-13:0/14:0/a-13:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 -0.8223 9.7310 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 9.1260 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 7.7858 1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 7.8320 2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 6.4113 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 6.3826 4.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 4.9629 4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 4.0365 3.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 4.4568 2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 3.4771 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 3.7997 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2328 3.0152 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 3.0937 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 2.6869 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 3.5840 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 1.3877 -1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 1.1198 -1.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9205 0.4271 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 -0.7654 0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -1.5157 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -1.1020 2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 -2.7781 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 -3.4199 3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 -3.8198 3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -4.8133 2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -5.2702 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -4.1840 1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -4.8789 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -3.9362 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -2.8636 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 -1.9433 2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -0.8623 3.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 -2.7595 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 0.4278 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -0.8390 -2.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -1.4326 -3.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.7658 -4.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -2.7886 -4.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -3.7045 -3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -4.0083 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -4.6116 -2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -3.7213 -2.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -4.3937 -2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -3.4400 -3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -4.0925 -3.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -3.2083 -4.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -2.7936 -5.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -2.0343 -3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -1.1565 -3.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 10.3118 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 10.4474 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 8.9805 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 9.8516 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 8.9402 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 7.4853 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 7.0547 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 8.1270 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 8.5534 3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 6.0996 3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 5.7821 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 6.8261 3.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 7.0046 5.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 4.9806 5.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 4.6176 5.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 3.0351 4.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 3.8809 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 5.4978 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 4.2831 3.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 3.4803 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 2.4601 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9001 4.9167 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 3.6157 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 1.9174 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3579 3.0945 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 4.1757 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 2.4785 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 2.0898 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 0.2638 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 1.1041 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.5071 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -3.5154 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 -4.3449 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -2.7717 3.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -2.9891 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 -4.3667 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -5.7201 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -4.3881 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -6.0626 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -5.7133 3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -3.4223 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -3.7038 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -5.4491 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -5.5627 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -3.4863 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -4.5212 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -3.4084 3.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -2.2858 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 -1.4707 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -1.4209 4.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 -0.3240 3.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -0.2361 3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -3.1749 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 -2.1652 3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -3.6121 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 0.4004 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 1.0717 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -3.1895 -4.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -2.5870 -4.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -3.2475 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -4.6785 -3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -3.0357 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -4.6382 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -4.8546 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -5.6272 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -2.8080 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -3.4592 -3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -5.2926 -3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -4.6206 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 -2.4926 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 -3.2043 -4.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -4.3802 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.0206 -4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -3.8308 -4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 -3.6770 -6.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 -2.0893 -5.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -2.1886 -5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 -2.3418 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -1.4490 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -1.7623 -4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 -0.5037 -3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -0.4504 -4.6170 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 2 0 14 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 31 32 1 0 31 33 1 0 17 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 46 47 1 0 46 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 17 77 1 1 18 78 1 0 18 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 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 32 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 47124 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