HMDB0068283 RDKit 3D TG(i-22:0/a-13:0/17:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 -4.7763 -1.9875 2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -0.6644 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 0.4214 2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 0.8080 3.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 -0.1728 4.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 0.4967 5.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 1.7330 6.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 1.7741 7.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 1.5307 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 1.7254 7.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 0.8139 8.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -0.6403 8.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.9294 7.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -0.6024 8.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -0.8496 8.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -0.1607 7.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -0.6150 5.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -1.7153 5.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 0.1300 4.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -0.3839 3.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 0.5078 2.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6605 1.9659 2.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 2.7192 1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 4.1228 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 4.7021 2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 4.8582 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 6.3236 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 7.1408 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 6.7175 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 7.5199 -2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 7.4366 -2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 8.1021 -3.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 7.4744 -4.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 6.0026 -4.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 5.3186 -6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 5.4933 -6.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.7723 -8.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 3.2928 -7.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 2.4635 -9.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 2.6837 -9.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 2.4082 -8.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 1.0277 -8.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 0.9778 -7.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -0.3669 -6.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -0.4197 -5.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.4830 -7.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 0.0478 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -0.4871 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -0.5888 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 -0.9521 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -2.4357 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -3.2594 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -4.7402 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -5.0740 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -6.5987 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -6.9169 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -8.3370 2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 -9.1903 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -9.3779 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 -10.5254 2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -11.3364 2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -2.7814 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8591 -2.2360 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -2.0574 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 -0.7674 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 -0.3448 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.3430 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 0.0878 2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 1.2060 3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 1.7530 4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9665 -1.0115 4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4365 -0.6796 5.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4858 -0.2959 6.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1735 0.6970 5.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 2.1559 7.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 2.5493 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 0.9895 8.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 2.7271 7.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 0.6270 6.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 2.3836 5.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 2.7741 8.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 1.7221 7.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 0.9739 9.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.0215 9.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -0.9775 7.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -1.2328 9.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 -1.9972 7.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -0.3370 7.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 0.4556 9.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -1.2281 9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -0.5689 9.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -1.9816 8.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.2121 6.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 0.9418 7.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -1.3716 3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -0.4790 3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 0.3845 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 2.2592 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 2.1358 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 4.7567 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 4.4063 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 6.6544 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 6.5408 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 7.1090 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 8.2126 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 6.9005 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 5.6313 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 7.1295 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 8.5720 -2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 6.3870 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 7.9810 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 8.1343 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 9.1485 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 7.9551 -5.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 7.7109 -5.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 5.4454 -4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 5.8829 -4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 4.2159 -5.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 5.6329 -6.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 6.5659 -6.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 5.1593 -6.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 4.9498 -8.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 5.1648 -8.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 2.9613 -7.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 3.1548 -7.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 2.8002 -9.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 1.3788 -8.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 3.6910 -10.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 1.9371 -10.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 2.5789 -9.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 3.1197 -7.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 0.8532 -7.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.2129 -8.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.1664 -7.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 1.7769 -6.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 -0.5486 -6.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 0.0323 -4.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -1.4712 -5.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 0.1078 -6.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -2.2877 -7.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -1.1987 -8.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -1.9486 -7.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 -0.4384 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -0.6767 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -2.7186 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -2.6248 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -3.0643 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -2.8941 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 -5.1096 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 -5.2837 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -4.6472 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -4.7420 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -7.0425 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 -6.9522 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -6.4439 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -6.4474 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -8.8427 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -8.3648 3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 -8.6808 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -9.2217 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -10.4741 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -8.8228 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 -10.4119 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -11.1130 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -10.8667 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -11.6349 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -12.2860 2.9247 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 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 2 0 24 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 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 44 46 1 0 21 47 1 0 47 48 1 0 48 49 2 0 48 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 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 20 95 1 0 20 96 1 0 21 97 1 6 22 98 1 0 22 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 46142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END