HMDB0116220 RDKit 3D CDP-DG(i-15:0/i-21:0) 157158 0 0 0 0 0 0 0 0999 V2000 7.0522 1.4664 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 1.0712 3.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 0.4403 4.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 0.0653 2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 0.5589 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -0.4933 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -0.1080 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 1.1246 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 1.6127 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 1.9585 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 2.4784 -4.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 1.4297 -4.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 0.1629 -5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -0.9163 -5.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -1.3160 -4.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -2.3313 -4.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.6329 -2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -1.3756 -2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -1.6920 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.4031 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -0.6090 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -1.7434 1.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 0.4642 2.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 0.2550 3.7682 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8000 0.6249 4.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 -0.1570 3.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 -1.5473 3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 -2.1449 4.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -2.2389 3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 -3.7314 2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5568 -4.1506 2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 -5.6334 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -6.2967 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4594 -5.7298 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4973 -6.4447 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5682 -5.8961 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 -6.0157 -2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 -5.4844 -4.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3079 -6.2390 -5.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3723 -5.6631 -6.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8154 -4.2416 -6.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 -5.7727 -7.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 1.0741 4.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 0.9299 5.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 1.8636 6.3492 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0068 0.9399 7.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 3.0410 7.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 2.5796 5.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 3.8537 5.5468 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5034 3.6583 6.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 5.2842 5.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 3.9838 4.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 5.2882 4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 5.5136 3.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3775 5.0330 1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 5.4219 1.2840 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5980 5.2418 -0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 5.6832 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 5.5043 -2.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 4.8434 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 4.6465 -4.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 4.4051 -2.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 4.5999 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 4.1518 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 6.8791 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 7.7632 0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 6.9594 2.9421 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7848 7.7765 2.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6489 0.5633 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 1.9839 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 2.1075 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 1.9870 3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 1.0807 5.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 0.1547 5.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 -0.5556 4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -0.1731 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 -0.8716 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 0.8551 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 1.4582 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -1.4274 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -0.8035 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -0.9362 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 0.0183 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.9042 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 1.9772 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 2.4757 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 0.8005 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 2.6812 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 1.0489 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 3.3417 -4.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 2.8389 -5.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 1.9586 -5.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 1.3087 -4.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 0.3449 -6.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -0.2703 -4.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 -0.4784 -6.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -1.7908 -6.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -0.3601 -4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -1.6764 -3.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -1.9390 -4.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -3.2717 -4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -3.3809 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -3.0247 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -0.9645 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 -0.6097 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -2.2455 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -2.3412 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 0.3928 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -0.0547 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -0.8122 3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 0.5299 5.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 1.6823 3.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 -1.8740 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9607 -1.9515 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 -4.0959 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7173 -4.1826 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -3.7897 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 -3.6785 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -5.9297 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -6.1049 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4521 -6.2028 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -7.3716 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -5.9875 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -4.6402 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5061 -6.2875 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2406 -7.5180 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9238 -4.8596 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3180 -6.5047 -2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -5.2873 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -7.0293 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -5.4487 -4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7591 -4.4389 -4.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3353 -6.2189 -4.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -7.2950 -5.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 -6.2785 -7.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5981 -4.1392 -7.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3407 -3.9210 -5.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0174 -3.5114 -6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 -5.3525 -8.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -5.2304 -6.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 -6.8508 -7.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 2.1589 4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.9090 3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 3.6950 6.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 5.5127 6.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 5.7851 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 5.8181 5.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 5.0526 3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 4.8052 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 6.2118 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 5.8650 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 5.1935 -4.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 3.9660 -4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8016 7.0662 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 8.5287 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 7.3060 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 8.7033 2.9771 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 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 40 42 1 0 24 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 60 62 2 0 62 63 1 0 63 64 2 0 56 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 67 54 1 0 63 57 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 24110 1 6 25111 1 0 25112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 41136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 47144 1 0 51145 1 0 53146 1 0 53147 1 0 54148 1 1 56149 1 1 58150 1 0 59151 1 0 61152 1 0 61153 1 0 65154 1 0 66155 1 0 67156 1 1 68157 1 0 M END