HMDB0115869 RDKit 3D PA(i-21:0/20:0) 140139 0 0 0 0 0 0 0 0999 V2000 17.2412 2.2138 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5836 0.8365 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0407 -0.3005 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5634 -0.4623 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7916 0.6665 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3026 0.3290 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7929 0.0548 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2961 -0.2676 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5321 0.8943 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0207 0.6706 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 -0.4827 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8499 -0.4723 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 0.5149 -2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 0.9089 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 1.5874 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 1.0086 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.3442 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 -0.2824 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -1.6505 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -2.0730 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.8202 -0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -1.6498 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 -2.0045 0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4743 -2.4696 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -1.4876 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -0.8832 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -1.2217 -1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 0.1837 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 0.5186 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 -0.6503 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 -0.2346 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 -1.3876 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 -1.8053 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7962 -2.9139 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7995 -2.7003 1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9787 -1.8709 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0747 -0.4551 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9471 -0.0003 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0050 1.5109 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2638 2.0603 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5294 1.5940 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6810 2.2537 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0433 2.0780 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7316 0.7821 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1826 -0.3077 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1735 -1.4946 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1580 0.0046 -2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -0.6994 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 0.2826 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 1.7293 1.9842 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2513 1.6207 3.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 2.9894 0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 2.1395 2.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9011 2.2665 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2135 2.8462 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5825 2.7756 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7057 0.7265 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2979 0.7384 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5292 -1.2760 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3288 -0.1802 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2240 -0.5983 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2693 -1.4450 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1181 0.9679 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8979 1.5447 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1393 -0.5760 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7597 1.2066 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3549 -0.7710 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0014 0.9667 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0748 -0.4508 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1860 -1.1904 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8192 1.7946 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8396 1.1115 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8153 0.4104 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4768 1.6220 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -0.8064 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1715 -1.3756 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9964 -0.6656 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5110 -1.4970 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 1.4877 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9464 0.1733 -3.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 1.4931 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.0854 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 2.6017 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 1.9763 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 1.0089 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 1.7153 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.1062 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -0.6419 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.1531 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 0.3884 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -1.6014 -2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -2.3816 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -2.7005 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -3.4135 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 -2.7302 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 1.1141 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -0.1531 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 0.8540 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 1.3622 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 -0.8746 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 -1.5137 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 0.0550 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7747 0.6593 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -1.1192 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 -2.2728 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2357 -0.9122 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 -2.2950 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3313 -3.1370 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2131 -3.8762 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1061 -3.7789 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2388 -2.3827 2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8384 -2.4388 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4425 -1.9476 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0794 -0.0559 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3586 0.1142 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0751 -0.3015 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8387 -0.3635 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9363 1.8479 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1130 1.9464 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3672 1.8963 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2306 3.1941 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5360 0.5112 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3939 1.9732 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4882 3.3840 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6882 1.9651 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1025 2.5984 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7012 2.7767 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8089 0.9393 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8653 0.4401 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2304 -0.7285 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0192 -2.2262 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9776 -1.9015 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1880 -1.0525 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7120 -0.8519 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1737 0.2404 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5392 0.9194 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -0.8685 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -0.3822 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 2.9806 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 3.1391 2.7464 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 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 2 0 26 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 45 46 1 0 45 47 1 0 23 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 23 93 1 1 24 94 1 0 24 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 46131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 52139 1 0 53140 1 0 M END