HMDB0094003 RDKit 3D DG(i-19:0/10:0/0:0) 99 98 0 0 0 0 0 0 0 0999 V2000 11.4745 1.3824 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5674 0.5313 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2309 -0.7210 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 -0.2684 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1994 -1.4977 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 -1.1321 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -0.4114 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 -1.2546 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -0.5362 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.1060 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 0.6670 -2.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -0.5927 -1.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -0.1841 -3.0269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9003 -1.3948 -3.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -2.3524 -3.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 0.3875 -2.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 1.4910 -1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 1.5623 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 0.5313 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 2.8273 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 2.5771 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 1.6532 2.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 2.2097 2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 1.3261 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -0.0383 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 -0.0298 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 0.5939 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 -0.0429 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 -1.4665 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 -2.1235 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6212 -1.6395 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3736 -1.4603 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 -0.4140 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6389 -0.3142 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0745 0.0126 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2899 1.3273 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9933 -1.0714 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2636 1.8421 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0426 0.6947 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9109 2.1477 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9900 0.3296 3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 1.1250 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1501 -1.3050 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5718 -1.3867 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 0.3161 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2323 0.4022 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6166 -2.2342 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1564 -1.9783 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2269 -2.0738 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0842 -0.5110 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 -0.2672 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 0.6103 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -2.1592 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 -1.5854 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 -1.1560 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 0.3603 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 0.5439 -3.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -1.7545 -4.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -1.0889 -4.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -3.1459 -3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -0.4194 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 0.6859 -3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 3.5162 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 3.3021 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 3.5488 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 2.1562 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 0.6219 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 1.6823 3.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 3.2142 2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 2.3219 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 1.8185 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 1.1943 4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -0.6400 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -0.5364 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 0.5240 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -1.0718 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 0.5782 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 1.6742 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -0.0431 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 0.5263 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 -1.5874 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -2.0854 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 -2.3600 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 -3.1951 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2520 -2.3819 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7766 -0.6679 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3984 -2.4753 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4603 -1.2561 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7889 -0.5159 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9315 0.5723 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5415 -1.2571 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1592 0.4626 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3813 0.2751 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9574 1.2477 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3762 1.5297 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7059 2.0928 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8505 -1.1452 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4945 -2.0527 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5117 -0.8663 -0.2485 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 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 35 37 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 13 57 1 6 14 58 1 0 14 59 1 0 15 60 1 0 16 61 1 0 16 62 1 0 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 28 79 1 0 28 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 M END