HMDB0096680 RDKit 3D TG(i-13:0/10:0/a-15:0)[rac] 125124 0 0 0 0 0 0 0 0999 V2000 -1.0097 -2.7145 8.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -2.8829 7.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -3.1242 6.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -1.9372 5.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.0930 4.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -2.2315 3.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 -2.3917 2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -1.2527 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 0.0784 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 0.1725 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 1.2659 0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -0.9005 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -0.9002 -0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0844 -1.1150 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -2.2864 -2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -2.5093 -4.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -1.6293 -4.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 -3.7334 -4.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -3.4391 -4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.1991 -5.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 -1.8245 -4.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -1.5740 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -1.1608 -3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 0.1192 -3.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 0.5200 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 1.7899 -4.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5871 1.6546 -5.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 2.9785 -6.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4363 3.2960 -5.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 2.8235 -7.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4593 4.1453 -8.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 -1.5771 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -0.8408 0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -1.0528 1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -1.9740 1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -0.1748 2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 0.4969 3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 1.4475 4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 2.7268 4.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 3.7349 3.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 3.7249 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 3.7156 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 2.6063 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 2.8507 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0965 1.7857 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9084 1.7610 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 0.4075 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -2.9956 9.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -3.3353 8.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -1.6290 8.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -2.0371 7.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -3.7892 8.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -3.1377 5.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -4.0295 6.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -1.0627 5.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -1.6831 6.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -3.0282 4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -1.2736 4.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -1.4106 3.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -3.1714 3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -3.2955 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -2.5992 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -1.5038 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -1.1619 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 0.7872 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 0.4885 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 0.2206 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -1.0479 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 -0.2562 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -4.5762 -3.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -3.9423 -5.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -4.2612 -4.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -3.3140 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -1.3176 -4.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -2.3622 -6.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.6117 -5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -0.8995 -5.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -2.4686 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 -0.7251 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 -1.9981 -3.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 -1.0664 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 0.9364 -3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 -0.0217 -5.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3485 0.6633 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8609 -0.3381 -3.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 2.6670 -3.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6948 2.0706 -4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2154 0.8370 -6.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 1.4527 -6.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3079 3.7830 -6.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 2.3780 -5.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8675 3.9587 -6.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4120 3.8506 -4.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0125 2.5530 -8.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 2.0126 -8.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5308 4.0542 -8.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 4.4114 -9.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3875 4.9626 -7.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 -1.4618 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 -2.6372 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 0.4718 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -0.8758 3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 0.8217 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -0.3343 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.6620 4.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 0.9233 5.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 2.4323 4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 3.1574 5.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 4.7446 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 3.9901 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 2.9439 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 4.6769 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 3.6362 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 4.7244 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 1.6523 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 2.5095 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 2.8378 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 3.8262 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7902 2.0682 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5732 0.9082 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9923 1.6526 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7647 2.7472 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 0.0127 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 0.4220 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -0.3266 0.2788 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 2 0 16 18 1 0 18 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 28 29 1 0 28 30 1 0 30 31 1 0 13 32 1 0 32 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 2 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 13 67 1 6 14 68 1 0 14 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 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 29 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 31 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