HMDB0116183 RDKit 3D CDP-DG(i-13:0/i-20:0) 148149 0 0 0 0 0 0 0 0999 V2000 1.8745 -0.2149 -4.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 0.9171 -3.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.4636 -4.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 0.3627 -2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -0.2950 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -0.8672 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -1.5102 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -2.6036 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -3.2026 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -4.2973 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 -3.6891 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -2.5491 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -1.9596 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 -0.8184 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 0.2802 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 1.5086 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 2.5050 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 2.8553 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 3.8833 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 4.1766 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 5.0216 2.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 3.6822 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 4.0672 1.3454 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5914 2.8048 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 2.9108 2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 1.7611 2.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 0.7003 2.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 1.6920 3.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 2.0054 4.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 1.0948 5.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -0.3559 5.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 -1.0714 6.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -2.5427 6.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -2.9794 7.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -4.4895 7.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -5.0971 8.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -6.6064 8.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -7.2865 6.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 -7.0990 9.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 4.7462 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 4.0549 -0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 5.0344 -1.9596 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.8162 5.5680 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 6.3047 -2.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 4.1798 -3.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 3.6849 -3.0146 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6777 4.8934 -2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 2.5694 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 3.0061 -4.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 2.7873 -4.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5030 2.1826 -5.5362 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3559 2.9679 -6.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 2.3622 -7.5516 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5446 3.3062 -8.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 2.8986 -8.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 3.8118 -9.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 5.1292 -8.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 6.0870 -9.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 5.5126 -8.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 4.5977 -7.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 4.9984 -6.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 1.1394 -6.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 1.4600 -6.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9195 0.8348 -5.8285 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3052 0.2383 -4.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -1.0867 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 0.1253 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 -0.5024 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 1.7147 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 0.7262 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.6729 -4.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 2.3837 -5.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 1.1749 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.3434 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 0.4027 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 -1.1258 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -1.6885 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -0.1115 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -2.0093 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -0.7875 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -2.2633 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -3.3934 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -3.7211 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -2.4892 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -5.1507 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -4.5912 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -4.5228 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -3.4881 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -2.9143 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -1.7911 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 -2.8206 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -1.6314 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 -0.3651 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 -1.0887 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -0.0616 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 0.5735 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 1.1549 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 1.9230 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0832 2.1315 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 3.4686 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 1.9375 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 3.2832 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 4.8155 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 3.4893 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 4.7660 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 2.0608 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 2.3400 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 2.4313 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 0.7022 3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 2.0534 5.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 3.0364 4.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.2569 5.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 1.4408 6.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -0.4834 6.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -0.7644 4.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -0.9218 5.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -0.5536 7.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -2.9103 7.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -3.0443 5.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -2.5278 6.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 -2.6322 8.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -4.9018 6.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -4.7363 7.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -4.8333 7.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -4.6929 9.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -6.9394 8.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 -8.2875 7.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -6.7401 6.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 -7.5413 6.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -8.1902 9.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 -6.6943 8.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -6.6873 10.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 5.7606 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 5.0266 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 6.3749 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 2.4785 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4275 3.7431 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 2.1185 -3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5916 2.0318 -5.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 1.9986 -8.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 1.8429 -8.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 3.4175 -9.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 5.9042 -10.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 6.9628 -8.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 0.2951 -7.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.7073 -5.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 0.1682 -6.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 -0.5449 -5.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 37 39 1 0 23 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 1 0 57 59 2 0 59 60 1 0 60 61 2 0 53 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 64 51 1 0 60 54 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 23105 1 1 24106 1 0 24107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 38127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 44135 1 0 48136 1 0 50137 1 0 50138 1 0 51139 1 1 53140 1 6 55141 1 0 56142 1 0 58143 1 0 58144 1 0 62145 1 0 63146 1 0 64147 1 6 65148 1 0 M END