HMDB0296934 RDKit 3D DG(TXB2/0:0/2:0) 76 76 0 0 0 0 0 0 0 0999 V2000 -8.4335 1.7733 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2711 0.8248 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6133 -0.0938 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -1.0176 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 -1.8872 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 -2.8396 0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6960 -3.6247 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -2.1582 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -0.9552 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -0.3815 -0.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5506 0.1296 -1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 1.4571 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 2.3025 -1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.9064 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 1.1954 -0.6028 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5249 0.2116 -1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 0.6516 0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1204 0.0927 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -1.0255 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -1.0007 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 0.0830 2.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 0.5477 1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -0.5414 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 -0.0462 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -0.9109 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 1.1988 0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 1.8217 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 1.4986 -1.5437 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6312 2.4018 -1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1822 0.1444 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 -0.1008 -0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9841 -1.2945 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1639 -1.5058 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -2.1843 -1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0380 1.3475 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9998 2.7357 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0682 1.8792 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0681 0.2978 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3941 1.4438 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7764 0.5649 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5584 -0.6491 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 -0.4054 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8112 -1.6771 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0152 -2.5042 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -1.2374 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 -3.5271 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3459 -4.3391 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -2.6731 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 -0.4406 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -1.2208 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 1.6201 -3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 2.0530 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 1.7489 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 2.9832 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 1.9132 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 0.1599 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 1.4995 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 0.8729 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -0.2955 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 -1.9297 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -1.8947 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 0.9836 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -0.3578 3.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 1.4009 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 0.9127 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -0.9136 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -1.3419 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 2.9527 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2818 1.7588 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 1.6482 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5701 3.2272 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4251 -0.6289 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5445 0.1521 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7886 -2.3121 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 -0.6083 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -1.8725 0.8382 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 1 0 32 34 2 0 17 10 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 6 7 47 1 0 8 48 1 0 9 49 1 0 10 50 1 6 12 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 15 55 1 1 16 56 1 0 17 57 1 1 18 58 1 0 18 59 1 0 19 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 23 66 1 0 23 67 1 0 27 68 1 0 27 69 1 0 28 70 1 6 29 71 1 0 30 72 1 0 30 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 M END