HMDB0116359 RDKit 3D CDP-DG(i-24:0/i-17:0) 172173 0 0 0 0 0 0 0 0999 V2000 -7.2542 -0.3623 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8019 0.8288 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7274 1.6437 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 1.5829 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 2.1719 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 3.1538 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 3.7010 -2.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 2.5321 -3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 3.1362 -3.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 2.2884 -4.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 1.4713 -5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 0.3947 -5.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -0.3486 -7.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 -0.9668 -7.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -1.9631 -6.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -2.4796 -6.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -3.4935 -6.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -2.9856 -4.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -1.8139 -4.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -1.9714 -4.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -0.6449 -4.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -0.6361 -4.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 0.6357 -4.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 0.9273 -3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 1.9277 -2.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 0.0839 -2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 0.0591 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 1.2009 -0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1840 0.8463 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.8941 2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 1.5011 3.7067 P 0 0 0 0 0 5 0 0 0 0 0 0 3.3496 2.7465 4.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.2425 4.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 1.2502 4.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 -0.3334 4.4846 P 0 0 0 0 0 5 0 0 0 0 0 0 6.7327 -0.8321 3.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -0.3217 5.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -1.3672 4.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -2.2036 3.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -3.1804 3.8206 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1829 -3.9051 2.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -5.2354 3.0249 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1032 -6.1478 1.9578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -5.7882 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 -6.6591 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 -7.9065 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -8.7957 -1.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -8.2592 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -7.3700 2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -7.8310 3.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -5.4451 4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -5.5963 3.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -4.1166 4.9727 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5655 -3.7399 5.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 1.5793 -0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 2.8666 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 3.7752 -0.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 3.2781 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 4.7211 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 5.1671 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 4.7950 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 3.4220 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.4528 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 1.0677 1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 0.0715 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 0.0124 3.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 1.1206 4.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 2.1115 4.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 1.3690 5.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 2.2506 5.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 3.3928 6.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 4.4902 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4903 3.9880 5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 -0.6980 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 -1.2467 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2106 -0.1028 -2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4844 0.3588 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6873 2.7318 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8157 1.3793 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6035 1.3937 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3616 0.9721 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 2.4366 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 1.3771 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 2.7233 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 4.0243 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6385 2.7325 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9771 4.4997 -3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 4.0938 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7924 2.0414 -3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 1.8650 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 3.9780 -4.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 3.6872 -3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 2.9606 -4.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 1.5974 -3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 0.9358 -6.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 2.1187 -6.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 0.7918 -5.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -0.3697 -4.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 0.4189 -7.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -1.0651 -7.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -0.2050 -7.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 -1.5850 -8.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -1.4356 -5.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -2.8096 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -1.6814 -7.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -2.9972 -7.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -4.3620 -5.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -3.8112 -6.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 -3.8171 -3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -2.7263 -4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -1.5828 -3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -0.8855 -4.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -2.7843 -4.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -2.2089 -5.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 -0.4502 -3.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 0.1188 -5.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 -1.4954 -4.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -0.7647 -6.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 0.7076 -4.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 1.4679 -5.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -0.8974 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 -0.0581 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 2.1043 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 0.5190 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.0671 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.1766 5.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 -1.0306 5.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 -2.8291 3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -1.6447 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -2.6392 3.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -5.2551 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -4.8151 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -6.3880 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -9.1796 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -9.0613 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 -6.2927 4.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 -5.2024 3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -4.2580 5.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -3.3771 6.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 3.0647 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 2.6242 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 5.0556 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 5.2820 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 4.9330 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 6.3078 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 5.3893 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 5.3215 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 3.5169 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 3.0211 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 2.8374 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 2.2452 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 1.1827 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 0.7287 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 0.0620 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -0.9895 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -0.6082 4.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 -0.7873 4.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.7268 4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 0.8001 5.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 2.8076 5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 2.6168 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 0.6618 4.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 0.6949 6.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 1.5939 5.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 2.5965 4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 3.0239 7.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 4.6157 5.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 4.5177 6.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 5.4697 6.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 5.0627 6.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2551 3.4195 6.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 3.9119 4.7723 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 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 33 1 0 31 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 35 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 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 49 50 2 0 42 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 28 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 53 40 1 0 49 43 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 27121 1 0 27122 1 0 28123 1 1 29124 1 0 29125 1 0 33126 1 0 37127 1 0 39128 1 0 39129 1 0 40130 1 1 42131 1 1 44132 1 0 45133 1 0 47134 1 0 47135 1 0 51136 1 0 52137 1 0 53138 1 1 54139 1 0 58140 1 0 58141 1 0 59142 1 0 59143 1 0 60144 1 0 60145 1 0 61146 1 0 61147 1 0 62148 1 0 62149 1 0 63150 1 0 63151 1 0 64152 1 0 64153 1 0 65154 1 0 65155 1 0 66156 1 0 66157 1 0 67158 1 0 67159 1 0 68160 1 0 68161 1 0 69162 1 0 69163 1 0 70164 1 0 70165 1 0 71166 1 0 72167 1 0 72168 1 0 72169 1 0 73170 1 0 73171 1 0 73172 1 0 M END