HMDB0061516 RDKit 3D PE(MonoMe(11,3)/DiMe(11,3)) 132133 0 0 0 0 0 0 0 0999 V2000 2.5279 -1.3388 -6.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -0.1519 -5.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 0.9577 -6.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 0.5493 -6.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 1.4457 -6.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 0.7295 -6.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 1.3421 -6.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 -0.5381 -5.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -1.6546 -5.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 -2.2632 -4.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 -1.6992 -2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -1.0866 -2.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 0.1420 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 1.3031 -2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 1.6183 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 2.8302 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 3.0655 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 4.2536 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 3.9448 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 4.5215 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 2.9969 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 2.6730 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 1.6196 -0.5009 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6236 1.5209 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 0.9258 -2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 0.8924 -2.6235 P 0 0 0 0 0 5 0 0 0 0 0 0 7.0776 2.0172 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 1.0301 -4.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 -0.6157 -2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 -1.4511 -3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 -2.7632 -2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8821 -2.5309 -1.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 0.3746 -0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.1855 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 0.4575 1.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -1.5492 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.9491 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -3.4332 2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -3.8915 3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -3.3312 4.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -3.7950 5.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -3.0299 6.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 -1.6641 6.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -0.5678 6.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -0.7747 5.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 0.1502 5.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 1.1585 5.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5156 1.8399 4.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 3.0198 5.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 4.3044 4.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 4.7755 5.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 1.2513 3.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 1.6805 2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 0.1917 3.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 -0.7108 2.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -0.5907 -5.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -2.1847 -6.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.6508 -7.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -1.0958 -7.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -0.4141 -4.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7285 0.2258 -5.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.4073 -7.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 1.7709 -5.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 2.4961 -6.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 1.7017 -7.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0109 0.5761 -6.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 2.2057 -5.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -2.4249 -6.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -1.3237 -5.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 -2.9704 -4.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -3.1365 -4.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.9880 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -2.5633 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -1.8354 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 -0.8509 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 0.3710 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -0.0142 -4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 2.2300 -3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 1.1061 -3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 0.7616 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 1.8278 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 3.6961 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 2.6942 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 2.1767 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 3.1835 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 5.2197 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 4.2285 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 2.3707 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 3.5825 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 2.0126 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.9614 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 2.5236 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 0.9743 -4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 -1.0201 -3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -1.6197 -3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -3.1429 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0605 -3.5306 -3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7592 -3.2424 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9509 -1.5586 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.5702 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -2.3010 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -1.8334 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3070 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -3.9796 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -3.6205 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -3.8525 4.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -5.0149 3.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -2.2667 4.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -3.7935 3.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -3.9382 5.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -4.8612 5.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -3.1152 6.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -3.6397 7.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.2652 7.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -1.6314 7.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -0.3534 5.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.4046 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -1.8185 5.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -0.7054 7.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4769 3.1103 6.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 2.7885 4.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 5.1245 4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 4.3035 3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 4.6233 6.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 4.4059 4.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 5.8935 4.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0218 1.8541 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8194 0.8733 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 2.5662 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -0.4990 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -1.7785 3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -0.5625 1.8237 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 2 0 5 6 1 0 6 7 1 0 6 8 2 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 2 0 19 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 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 48 52 2 0 52 53 1 0 52 54 1 0 54 55 1 0 8 56 1 0 56 4 1 0 54 46 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 5 64 1 0 7 65 1 0 7 66 1 0 7 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 22 88 1 0 22 89 1 0 23 90 1 1 24 91 1 0 24 92 1 0 28 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 51126 1 0 53127 1 0 53128 1 0 53129 1 0 55130 1 0 55131 1 0 55132 1 0 M END