HMDB0110407 RDKit 3D TG(i-19:0/i-17:0/a-13:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 -0.1856 -7.6121 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -8.4895 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -7.9890 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -8.9230 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -6.5484 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 -6.0221 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 -6.1097 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -5.5779 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 -4.1225 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -3.2683 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -1.8241 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -1.5185 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.0471 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 0.6715 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 0.5365 -2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 1.8587 -2.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 2.9118 -1.9782 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9071 4.2822 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 5.1807 -2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 6.4839 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 6.9440 -3.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 7.3311 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 7.5365 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 8.3411 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 7.8786 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 6.5368 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 6.2280 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 4.9395 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 4.6831 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 3.4308 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8199 3.1460 2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 2.8393 3.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 1.5334 3.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 0.3723 3.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -0.9409 3.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -1.2274 2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -2.6298 3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -2.9222 2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -3.6662 2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.0526 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 3.3293 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 3.5361 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 3.3759 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 3.7600 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 3.0447 3.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 1.6748 4.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 0.4698 3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -0.0747 2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 0.7665 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -0.0081 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 0.8115 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 0.1261 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -1.2264 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 -1.7295 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 -3.0634 -2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -3.4061 -3.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 -3.4607 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 -4.6156 -4.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -6.6428 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -7.4712 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 -8.1212 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -9.4969 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -8.6218 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -8.0298 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -9.7668 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 -8.4573 -2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -9.3948 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -5.9530 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 -6.4821 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -4.9688 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 -6.5453 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -5.6002 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -7.1874 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 -5.6343 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3328 -6.2385 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 -3.9686 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7991 -3.8147 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -3.5678 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 -3.3559 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.2782 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -1.3903 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8683 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -2.0600 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4854 2.1532 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 1.9513 -3.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 2.8263 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 4.5874 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 4.0616 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 6.8015 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 8.3106 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 6.5566 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 8.0733 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 8.4113 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 9.4121 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 7.7921 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 8.6266 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 5.7289 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 6.5433 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 7.0550 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 6.2709 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 4.1378 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 4.9824 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 4.6642 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 5.5193 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6819 3.6230 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 2.6180 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 3.9860 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 2.2764 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 3.6767 4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9507 2.7203 4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 1.4413 4.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 1.5211 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 0.4365 4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7397 0.4427 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -1.0918 4.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 -1.7994 3.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -1.2671 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.4858 2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -2.7544 4.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -2.2527 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -2.8137 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -3.9626 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 -4.5955 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 -3.2131 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -3.9126 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 2.4249 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 4.1173 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 3.8006 3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 4.8830 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 3.3214 3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 3.6582 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 1.6665 4.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 1.4537 4.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 0.5275 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 -0.4157 3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -1.1104 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.3800 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 0.9106 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 1.7263 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -0.0351 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 -0.9533 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 1.7472 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 1.1068 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 0.7121 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -0.0335 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -1.1378 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.8835 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.8222 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -0.9948 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -3.8146 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -3.0901 -3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -2.5342 -3.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 -2.4376 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9668 -4.0959 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -3.8825 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 -5.3333 -3.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -5.1771 -4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 -4.4163 -5.0317 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 3 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 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 17 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 16 84 1 0 16 85 1 0 17 86 1 1 18 87 1 0 18 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 38120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 39125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END