HMDB0096962 RDKit 3D TG(i-13:0/13:0/13:0) 128127 0 0 0 0 0 0 0 0999 V2000 -4.4682 -6.4420 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 -6.9051 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 -5.6651 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -5.9887 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -4.7344 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -3.9223 -2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -2.6739 -2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.8361 -3.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -0.5727 -4.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 0.1346 -5.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 1.4298 -5.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 2.0781 -6.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 2.3573 -5.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 2.5995 -6.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 2.3600 -4.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 2.6046 -3.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 2.5140 -2.1870 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6176 2.6028 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 2.5076 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 2.4255 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7947 2.4155 1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 2.3522 2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 1.8980 3.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 1.8900 4.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 1.0499 4.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -0.4014 4.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -1.0467 4.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 -0.9363 5.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -1.6451 5.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -1.5423 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -2.1977 6.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -1.6059 4.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 -3.6936 6.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 3.5110 -1.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 3.1121 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 1.8859 -1.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 4.0891 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 3.3015 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 4.2660 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 3.5675 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 2.5028 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.8515 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 0.7701 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 1.3358 -2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 0.3117 -3.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 -0.2779 -2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8940 -1.2714 -3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1054 -1.9086 -2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -6.9714 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 -5.3669 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 -6.6566 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -7.4079 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 -7.5900 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 -4.9861 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -5.1185 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -6.6816 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -6.5003 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -4.9836 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -4.1322 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -4.5212 -3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 -3.5363 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -2.9401 -3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -2.0454 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 -1.4689 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -2.4319 -4.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 0.0567 -3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -0.8620 -4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 0.2753 -4.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.6056 -6.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 2.1195 -5.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 1.1947 -6.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 1.3430 -7.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 2.9873 -7.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.8672 -3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3535 3.6372 -3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 1.4794 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 3.5925 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3637 1.8203 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 3.4214 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 1.6990 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2777 2.5963 3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 0.8874 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 2.9333 5.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 1.5564 5.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 1.0982 5.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 1.4566 4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -0.4878 3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -0.9290 5.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 -2.1212 4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 -0.6651 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 0.1250 5.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -1.5094 6.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.7001 5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -1.1328 4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -2.0649 7.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -0.4807 6.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -1.9612 7.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -1.8312 3.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.0618 4.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -0.5141 5.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -4.0889 6.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -4.0595 4.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 -4.1933 6.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 4.7920 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 4.6013 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 2.8495 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 2.5588 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 5.0572 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 4.7592 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 3.1274 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 4.3497 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 2.9937 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 1.7435 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 2.6753 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 1.4402 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 0.3967 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -0.0267 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 1.7618 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 2.1754 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -0.4655 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4045 0.8158 -3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9680 0.5016 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9475 -0.7692 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2295 -0.6726 -4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -2.0373 -3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0492 -1.5413 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0059 -3.0018 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0958 -1.6177 -1.5039 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 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 31 32 1 0 31 33 1 0 17 34 1 0 34 35 1 0 35 36 2 0 35 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 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 16 74 1 0 16 75 1 0 17 76 1 6 18 77 1 0 18 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 33103 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 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END