HMDB0116202 RDKit 3D CDP-DG(i-14:0/i-21:0) 154155 0 0 0 0 0 0 0 0999 V2000 -0.8650 -4.9221 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -3.8405 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 -3.3746 3.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -4.3456 2.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -4.8775 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -3.8824 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -2.6491 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 -1.6977 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -0.4219 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 -0.7677 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 0.5336 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 0.2465 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 -0.4334 3.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 0.2711 4.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 0.9113 4.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 0.1385 4.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 1.0708 4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 0.2657 4.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 1.0548 4.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 0.4059 3.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 0.1056 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 0.4316 1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -0.5204 1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -0.7383 0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9919 0.0645 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -0.3557 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 0.2697 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 1.2104 -1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7596 -0.1940 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8567 0.6902 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7500 2.1044 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 2.0521 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8073 3.3980 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 4.0348 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 5.4112 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 6.1066 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 5.2819 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 5.8484 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 6.1032 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 4.8525 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 7.2716 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -2.1762 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -2.2074 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 -3.7548 -2.3920 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.1416 -4.4938 -1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 -3.6435 -4.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -4.6522 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -5.5896 -3.4005 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3971 -6.2172 -3.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -6.8846 -2.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -4.6983 -4.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -3.9414 -4.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 -3.1897 -5.3759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3207 -2.3640 -5.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -1.1727 -6.2968 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1495 -0.0315 -5.8436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 0.6122 -4.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 1.7025 -4.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 2.1677 -5.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 3.2900 -4.7752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 1.4850 -6.2735 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 0.4230 -6.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -0.1189 -7.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.1677 -5.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 -1.2663 -6.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -2.4170 -5.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5647 -2.0683 -3.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 -5.1334 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -5.8289 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -4.6443 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -2.9945 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 -2.9121 3.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -2.6256 4.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -4.2027 4.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -5.2036 3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -3.5834 3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 -5.3323 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -5.7614 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -4.3359 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -3.5561 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 -2.1561 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 -3.0405 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -1.4767 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 -2.1706 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 0.2074 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 0.1320 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 -1.2154 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -1.5103 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 1.0510 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 1.1828 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 1.2366 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 -0.3962 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -1.3499 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9633 -0.8402 4.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1029 0.9695 5.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 -0.5335 5.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 1.9089 4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 1.2703 5.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -0.3468 3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -0.6832 5.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 1.4363 5.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 1.8793 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -0.0375 3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.6052 4.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 1.3541 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 2.0443 3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.0833 3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -0.5560 4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -0.3425 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.1276 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 1.1447 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9031 -1.2111 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 -0.3353 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7721 0.7148 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8205 0.2910 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 2.5714 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5506 2.7542 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7957 1.4819 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9787 1.4818 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8974 3.2611 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6379 4.0581 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 3.3815 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 4.1264 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2260 6.0250 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 5.2869 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 7.1047 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 6.2112 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 4.2718 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 5.0493 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 6.8080 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 5.1606 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 6.3535 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 4.5615 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 4.9959 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 4.0023 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 6.9099 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 7.9313 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 7.8381 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -2.4670 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -2.8816 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -2.9150 -4.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -6.7902 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 -3.1906 -3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -4.5436 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -3.9848 -6.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -1.1308 -7.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 0.2889 -4.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 2.2366 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 3.1284 -4.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 4.2832 -4.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -0.2544 -5.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.3809 -7.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -2.9635 -5.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -1.5907 -3.5742 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 39 41 1 0 24 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 51 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 2 0 58 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 62 63 2 0 55 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 53 1 0 62 56 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 24109 1 6 25110 1 0 25111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 40133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 46141 1 0 50142 1 0 52143 1 0 52144 1 0 53145 1 6 55146 1 6 57147 1 0 58148 1 0 60149 1 0 60150 1 0 64151 1 0 65152 1 0 66153 1 6 67154 1 0 M END