HMDB0116087 RDKit 3D CDP-DG(a-15:0/i-13:0) 133134 0 0 0 0 0 0 0 0999 V2000 1.1135 -5.0312 -5.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -4.4276 -5.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -4.5376 -3.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 -3.8576 -3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -5.8826 -3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 -6.7131 -3.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -6.1469 -2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 -6.0402 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -5.4736 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -5.4060 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 -4.9302 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -3.5756 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 -2.4657 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -1.1419 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -0.0180 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 1.0537 1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 -0.1073 1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 0.7560 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 -0.1317 0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1855 -1.3554 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -0.9657 2.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -2.3608 3.5761 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4288 -3.1815 3.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -3.3561 3.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -2.0666 5.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -0.5504 5.6394 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6743 -0.6953 6.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 0.3134 6.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 0.2957 4.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 1.0993 4.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 1.9190 3.4594 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9612 1.1007 2.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.0900 1.5335 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0091 1.5274 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 0.7084 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 0.1531 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 0.3738 -2.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2900 -0.1706 -3.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 1.1881 -2.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 1.6941 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 2.4548 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 2.9370 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7264 2.6766 2.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 2.6900 3.7683 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6838 1.8991 4.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -0.5573 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -0.1394 -2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 0.5572 -1.8603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 -0.4526 -3.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.4337 -3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 1.8870 -3.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 2.7804 -4.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 4.2322 -3.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 4.5735 -2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 6.0289 -2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 6.4484 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 7.8792 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 8.4736 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 7.7186 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 8.7250 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 -5.1174 -5.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -4.4390 -6.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -6.0433 -6.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -3.3139 -5.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -4.7415 -5.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -3.8564 -3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -2.7669 -3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -4.2854 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -4.1699 -4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -6.4586 -3.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -5.7674 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -7.0869 -4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -7.6560 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -5.1665 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 -6.8689 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -5.4121 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -7.0528 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -4.4060 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -5.9538 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 -6.4673 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -4.7955 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -5.0736 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 -5.6563 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 -3.3044 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -3.6242 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -2.5252 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -2.5768 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 -0.9764 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.1476 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 1.6529 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 0.9839 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 0.3766 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -2.1787 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -1.6124 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -3.2484 3.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 0.0294 7.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 0.4603 5.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 1.8042 5.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 2.5907 3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 2.6836 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6711 0.5117 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4195 -0.4938 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 -0.8546 -3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 0.0655 -3.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 4.0154 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2049 3.5637 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 3.6469 4.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 2.5345 4.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -1.4847 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -0.3816 -4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 0.1676 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1511 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 2.0826 -4.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 2.1370 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 2.5949 -3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 2.5650 -5.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 4.8459 -4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 4.5338 -4.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 4.4315 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 3.9704 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 6.1295 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 6.6508 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 5.7912 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 6.2867 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 7.9666 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 8.4548 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 9.4992 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 7.2073 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 8.3666 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 6.8941 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 7.8507 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 9.1771 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 9.5116 0.7699 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 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 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 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 33 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 19 46 1 0 46 47 1 0 47 48 2 0 47 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 57 58 1 0 58 59 1 0 58 60 1 0 44 31 1 0 40 34 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 18 90 1 0 18 91 1 0 19 92 1 6 20 93 1 0 20 94 1 0 24 95 1 0 28 96 1 0 30 97 1 0 30 98 1 0 31 99 1 6 33100 1 6 35101 1 0 36102 1 0 38103 1 0 38104 1 0 42105 1 0 43106 1 0 44107 1 1 45108 1 0 49109 1 0 49110 1 0 50111 1 0 50112 1 0 51113 1 0 51114 1 0 52115 1 0 52116 1 0 53117 1 0 53118 1 0 54119 1 0 54120 1 0 55121 1 0 55122 1 0 56123 1 0 56124 1 0 57125 1 0 57126 1 0 58127 1 0 59128 1 0 59129 1 0 59130 1 0 60131 1 0 60132 1 0 60133 1 0 M END