HMDB0056130 RDKit 3D DG(24:0/0:0/20:4n3) 136135 0 0 0 0 0 0 0 0999 V2000 9.4701 -2.2390 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3954 -1.4993 3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -0.0768 3.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 0.8004 2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 0.4138 2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 1.2168 2.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 2.0703 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 2.2757 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 3.6979 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 4.4139 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 3.9582 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 4.4812 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 5.3619 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 6.0848 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 5.7866 3.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 6.2116 3.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 5.9753 4.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 6.3108 5.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 5.6239 4.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 5.8614 3.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 6.8783 2.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 4.9266 2.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 5.0496 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 3.7600 1.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8822 3.7941 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 2.6113 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 2.5786 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 2.3064 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 2.0751 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 2.2523 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 0.8978 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.9171 -3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -0.3670 -3.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -0.3001 -4.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -1.5733 -4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -2.7820 -4.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -2.8042 -5.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -4.1304 -5.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 -4.2754 -6.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8383 -5.4574 -6.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -5.6865 -5.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -5.9337 -3.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -6.1304 -2.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -6.4308 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 -6.5392 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 -6.8907 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -6.0845 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -4.6833 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -3.7277 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -2.2754 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -1.8187 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -0.3609 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 -1.6656 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4291 -2.2674 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1295 -3.2555 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 -1.7358 4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4654 -1.9253 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6693 0.2661 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 1.8277 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 -0.6572 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3611 0.3954 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 1.0702 3.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 2.6044 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 1.9164 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 1.6765 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 4.1437 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 5.4429 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 4.1191 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 2.8135 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 4.0534 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 5.6394 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 6.0973 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 7.2030 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 4.6974 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 6.4021 3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 5.4421 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 7.2289 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 4.9316 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 6.6204 5.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 7.4287 5.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 6.0254 6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 5.9170 5.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 4.5251 5.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 5.1137 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 5.9281 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 3.7844 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6477 4.2169 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 2.7856 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 1.6378 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 3.0643 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 2.4578 -2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 0.7421 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 0.0750 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 1.7364 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 1.1053 -3.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -0.4531 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -1.2434 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -0.0567 -5.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.5237 -4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -1.4791 -5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -1.6723 -3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -3.6699 -4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -2.9471 -3.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 -1.9948 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -2.9251 -6.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -4.1245 -4.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -4.9527 -5.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -4.1983 -7.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 -3.3718 -6.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 -5.3930 -7.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -6.4142 -6.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 -6.5761 -5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 -4.7765 -5.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -6.7928 -3.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -5.0338 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -5.1803 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -6.9648 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 -7.3645 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 -5.6381 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 -7.5071 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -5.7483 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 -7.9981 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6129 -6.9145 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -6.6418 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -6.1854 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -4.2977 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -4.5197 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -3.7096 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 -3.8881 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 -1.6594 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -2.2295 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -2.4019 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -1.8175 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 0.3206 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 -0.0692 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.2201 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 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 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 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 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 6 25 87 1 0 26 88 1 0 26 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 52134 1 0 52135 1 0 52136 1 0 M END