HMDB0116277 RDKit 3D CDP-DG(i-19:0/18:2(9Z,11Z)) 156157 0 0 0 0 0 0 0 0999 V2000 3.6901 3.9468 8.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 3.9574 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 3.5762 6.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 4.4318 5.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 4.6422 5.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 5.5163 4.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 4.9109 3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 4.5757 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 4.7782 3.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 4.4498 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 3.8490 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 4.6802 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 4.0028 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 3.7947 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 3.1138 -2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 1.7554 -2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 1.0073 -3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 0.7274 -4.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 1.7125 -4.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 -0.5296 -4.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 -0.7026 -5.5913 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2540 -1.4220 -6.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -2.6900 -6.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -3.1527 -6.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -2.3111 -5.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -4.5826 -6.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -5.2178 -4.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -5.2028 -4.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -5.8230 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 -5.1942 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -3.7344 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -3.0171 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -1.5667 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -1.3754 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 0.0924 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 0.3153 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 1.8130 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 2.0572 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 3.5288 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 4.0777 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 5.5558 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 5.8927 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 6.3818 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -1.4189 -5.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.8585 -3.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -1.8298 -3.4837 P 0 0 0 0 0 5 0 0 0 0 0 0 3.3730 -1.0596 -2.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -2.5047 -4.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 -3.0971 -2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -3.3653 -1.1759 P 0 0 0 0 0 5 0 0 0 0 0 0 3.5450 -2.1315 -0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 -4.5764 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -3.9624 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -4.1269 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -4.6583 2.3649 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6430 -3.8807 2.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -4.6962 3.6001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4736 -4.1953 3.7344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -2.9746 3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -2.5252 3.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 -3.3635 4.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 -2.8735 4.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 -4.5789 4.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -5.0154 4.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -6.1777 4.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -6.0663 2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -6.3565 2.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -6.0492 2.1076 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8900 -6.2714 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 3.3917 8.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 3.4147 9.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 4.9642 8.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 4.9740 7.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 3.2426 7.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 3.4370 5.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.4890 6.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 3.9326 4.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 5.4104 5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 5.2111 6.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 3.7065 6.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 6.4128 4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 5.9187 5.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 4.7226 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 4.1364 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 5.2358 4.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 4.6494 3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 2.8924 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 3.6526 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 5.7232 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 4.7519 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 3.0291 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 4.6211 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 4.7684 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 3.1320 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 3.0297 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 3.7746 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 1.9640 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 1.1414 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 1.5328 -4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 0.0495 -3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 0.3257 -5.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -1.3605 -7.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 -0.7876 -7.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3562 -4.6009 -6.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -5.1930 -6.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -4.7554 -3.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 -6.2760 -4.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -5.7893 -4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 -4.1840 -4.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -5.6683 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -6.9189 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -5.7234 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 -5.2952 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -3.7358 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -3.2787 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -3.4566 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -3.1630 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -0.9462 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -1.2064 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -1.8891 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -1.8187 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.4353 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 0.6014 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.0568 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -0.1175 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 2.1343 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 2.3833 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 1.5759 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 1.6131 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 4.0584 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 3.6250 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 3.4834 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 4.0174 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 5.8356 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 5.6612 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 6.9857 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 5.4098 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 6.5616 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 7.3745 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 5.9308 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -1.4574 -5.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -2.4828 -4.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.9534 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -4.6367 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -3.1908 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -4.8470 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -4.7474 3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 -4.6413 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -2.3165 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -1.5191 3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 -2.2888 4.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -3.0849 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -6.8092 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -7.3512 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 -6.8186 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -6.4048 0.6004 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 2 0 8 9 1 0 9 10 2 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 1 0 18 19 2 0 18 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 41 43 1 0 21 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 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 59 60 2 0 60 61 1 0 61 62 1 0 61 63 2 0 63 64 1 0 64 65 2 0 57 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 68 55 1 0 64 58 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 21101 1 6 22102 1 0 22103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 42135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 48143 1 0 52144 1 0 54145 1 0 54146 1 0 55147 1 1 57148 1 1 59149 1 0 60150 1 0 62151 1 0 62152 1 0 66153 1 0 67154 1 0 68155 1 1 69156 1 0 M END