HMDB0095059 RDKit 3D TG(i-12:0/a-13:0/10:0)[rac] 116115 0 0 0 0 0 0 0 0999 V2000 2.5033 7.0317 3.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 7.2780 3.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 6.6961 3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 5.3134 3.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 4.1942 4.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 3.7531 4.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 2.4801 4.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 1.9672 4.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 1.5858 3.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 0.4966 2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -0.0340 3.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.0423 1.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -0.9779 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -1.3352 -0.4055 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4778 -2.4947 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -2.9073 -2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -3.3757 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -3.4366 -1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -3.7966 -3.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -5.2914 -4.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -6.0256 -3.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -5.6842 -3.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -6.4764 -2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -6.2017 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 -7.0519 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -6.8166 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -5.3731 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -5.1617 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -4.9224 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -0.2142 -1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.3734 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -0.1879 -1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 1.5679 -2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 2.1099 -3.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 2.5522 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 3.0938 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 3.6030 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 2.4924 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 3.0616 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 2.1906 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 0.9586 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 -0.0817 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 1.2045 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 2.0223 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 6.2801 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 6.7679 4.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 7.9899 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 7.1064 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 8.4261 3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 7.3208 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 7.1300 4.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6601 5.2881 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 5.0132 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 4.3721 5.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 3.2798 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 4.5106 4.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 3.4332 3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 2.8032 6.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 1.7518 4.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 2.6689 5.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 1.0520 5.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 2.4429 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 1.1354 3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -0.6919 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -1.8875 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -1.6518 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -2.3419 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 -3.3711 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -3.3716 -4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -3.3543 -4.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -5.5950 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -5.5329 -5.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -7.1114 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -5.8797 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -5.9094 -4.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -4.6156 -3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 -7.5783 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -6.3027 -2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -5.1269 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -6.3352 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -8.1231 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 -6.8807 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -7.4212 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -7.1514 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 -4.7211 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -6.0292 3.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -5.0046 3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -4.2748 3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 -5.6724 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -4.6077 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -4.0045 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 1.2337 -3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 2.3903 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 2.9446 -3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 1.2644 -3.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 3.3735 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 1.7245 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 3.8167 -3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 2.2094 -3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 4.4671 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 3.9465 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 2.0906 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 1.7652 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 3.6272 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 3.8846 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 2.8324 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 1.9192 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6822 0.4694 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 -0.1409 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 0.1011 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -1.1109 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3762 0.2477 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3894 1.7326 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7666 1.6206 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 1.9464 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2200 3.0868 -0.8751 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 2 0 10 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 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 14 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 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 41 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 13 64 1 0 13 65 1 0 14 66 1 1 15 67 1 0 15 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 29 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 42109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END