HMDB0297349 RDKit 3D DG(a-13:0/0:0/TXB2) 109109 0 0 0 0 0 0 0 0999 V2000 11.7608 3.1590 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7734 1.6474 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0854 0.9912 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0821 -0.5144 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4228 -1.2120 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 -0.7949 2.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5120 -1.5307 3.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1322 -1.1118 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 -0.9700 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9599 -1.2818 0.1807 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6410 -2.6117 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -2.9159 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -2.6435 2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -2.3871 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -1.0446 -0.7123 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3930 -1.3859 -1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 -0.4335 0.2130 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0293 1.0202 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 1.3593 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 2.2684 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 3.1472 -1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 3.0948 -3.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 1.8814 -3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 1.5041 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 2.0470 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.5732 -2.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 0.1046 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 1.1588 -1.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7495 2.1216 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 0.5415 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -0.3768 -1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -1.0665 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -0.8142 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -2.0121 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 -2.3901 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 -1.1490 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5881 -1.3937 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5827 -1.9978 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 -2.2832 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7509 -1.2305 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3106 -0.3074 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3048 0.6754 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4571 -0.0273 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5949 1.5459 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4874 2.3348 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4493 3.6372 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 3.5559 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0427 3.3522 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8330 1.3468 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2732 1.3250 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0601 1.3568 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6474 1.2569 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1150 -0.8796 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5300 -0.7472 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0298 -0.9661 3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5246 -2.3040 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 0.2892 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4934 -0.9386 4.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6359 -1.4464 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 -0.6302 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -1.0775 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 -4.0444 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -3.0914 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 -2.1701 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -3.0701 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -0.4270 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -2.1695 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -0.4832 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 1.5743 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 1.2801 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 0.7820 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 2.4022 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 4.2221 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 3.1083 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 3.9402 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 3.4083 -4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 1.0083 -3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 2.1118 -4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -0.6056 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.4975 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 1.6779 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 2.9249 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.0576 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 1.3360 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -1.4273 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -2.9037 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7638 -3.0385 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 -2.9574 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2205 -0.7623 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7727 -0.3372 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0726 -0.4251 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 -2.1320 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8820 -1.4518 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0708 -3.0206 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4468 -3.0810 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5918 -2.9123 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5887 -1.7671 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2504 -0.6676 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4912 0.3869 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8142 -0.8293 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7197 1.3536 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2308 0.7684 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1512 -0.4491 2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9263 -0.7866 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1746 1.0055 3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3244 2.2998 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3215 3.2457 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5910 1.7040 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8380 2.6053 0.5792 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 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 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 42 44 1 0 44 45 1 0 17 10 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 1 7 58 1 0 8 59 1 0 9 60 1 0 10 61 1 6 12 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 6 16 67 1 0 17 68 1 1 18 69 1 0 18 70 1 0 19 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 27 79 1 0 27 80 1 0 28 81 1 6 29 82 1 0 30 83 1 0 30 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 42101 1 0 43102 1 0 43103 1 0 43104 1 0 44105 1 0 44106 1 0 45107 1 0 45108 1 0 45109 1 0 M END