HMDB0094504 RDKit 3D DG(22:0/i-21:0/0:0) 141140 0 0 0 0 0 0 0 0999 V2000 17.1507 3.8211 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7904 2.6424 -2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8948 1.5796 -2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0873 0.8123 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1733 1.6308 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3688 0.7389 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5122 -0.2041 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7094 -1.0625 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8293 -0.2264 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8901 0.6485 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8815 0.0235 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6364 -0.6133 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5410 -1.6108 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5888 -1.0052 2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5955 -1.9780 3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 -2.9829 3.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -2.8154 4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 -2.3378 3.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 -1.0051 2.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -0.6765 2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -1.6655 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -1.3042 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -0.1009 0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 -2.2670 0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -2.0715 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 -1.3570 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9949 -1.9176 2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -3.1592 2.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -1.2122 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -0.0294 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 1.0365 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 0.0062 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 1.4399 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 1.5553 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2003 1.0731 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 1.7679 -2.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0351 3.2199 -2.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3683 3.7503 -2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5067 3.5641 -3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9516 2.1802 -3.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2025 2.1489 -4.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3179 2.8202 -3.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5440 2.1044 -2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6588 2.7247 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8454 1.9911 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1806 0.5442 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3425 -0.1512 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6711 -1.6013 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8339 -2.3245 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9307 -1.7537 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0743 -3.7839 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6387 4.7496 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0744 3.9384 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3980 3.9418 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4714 2.1753 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4014 3.0024 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2011 1.9431 -3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5561 0.8145 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4807 0.0188 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8091 0.2193 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4899 2.2387 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7446 2.3101 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1239 0.1555 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8034 1.4002 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1778 -0.9282 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8856 0.2903 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1533 -1.8649 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4472 -1.5634 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3317 -0.9131 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4904 0.4133 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5136 1.3562 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4384 1.3564 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 0.7613 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4046 -0.7756 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 0.2101 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1467 -1.0864 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5885 -2.2175 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3389 -2.4232 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 -0.2637 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -0.3188 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 -2.5081 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8124 -1.3554 4.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 -3.6870 4.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5726 -3.7419 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 -3.8980 4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -2.2402 5.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -2.3667 4.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -3.1524 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -0.9594 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -0.2226 3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 -0.6111 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.3582 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -1.4963 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -2.7169 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.6432 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 -3.1159 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -0.2958 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 -1.8480 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -1.1381 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -3.1393 3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8315 -0.4869 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1640 -0.6068 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 1.9871 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8741 1.9385 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8828 2.6065 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 0.9774 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0010 -0.0111 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2956 1.1452 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2117 1.2616 -3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 1.6517 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7155 3.5790 -3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 3.7932 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2394 4.8891 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7684 3.4784 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4126 4.1081 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3111 4.1585 -4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0181 1.4785 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1697 1.7371 -4.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9016 2.6634 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4448 1.0750 -4.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1341 3.8901 -3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2481 2.6374 -4.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8443 1.0661 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6250 2.1577 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5895 2.7784 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3182 3.7794 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7078 2.5221 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9608 2.1580 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3997 -0.0188 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1182 0.4610 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1236 0.3811 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3860 -0.1015 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8537 -2.1068 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5810 -1.7140 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8505 -2.2195 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4621 -1.0553 3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4087 -2.5764 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7351 -1.2640 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7720 -4.2348 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0941 -4.3208 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5015 -3.8744 0.4486 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 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 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 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 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 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 1 27 98 1 0 27 99 1 0 28100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END