HMDB0112901 RDKit 3D PS(24:0/22:0) 166165 0 0 0 0 0 0 0 0999 V2000 -0.3344 -5.1415 4.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -4.1763 4.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 -3.4587 3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -2.4834 3.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -1.7659 2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.7959 2.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -0.1139 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 0.8532 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 1.5775 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 0.6438 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 1.4203 -2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 0.4228 -3.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 1.0922 -5.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -0.0009 -6.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 0.5954 -7.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 -0.3771 -8.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.0790 -9.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -1.8568 -8.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -2.6113 -9.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -3.4523 -8.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -4.5783 -7.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -4.5386 -6.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -4.0139 -5.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -2.6243 -5.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 -1.8049 -6.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -2.0905 -4.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -0.7384 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -0.2800 -3.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4854 -1.0828 -2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 -0.6342 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -1.5527 -1.3966 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6110 -2.6080 -2.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -2.2668 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 -0.5723 -1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 -0.1854 -2.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 0.6847 -2.7821 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5185 -0.0656 -2.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 1.2152 -4.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 1.0200 -4.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 1.9482 -4.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 1.0966 -3.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 2.0804 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.6653 -1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 3.4799 -2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 4.1101 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 4.0579 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 2.7752 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 2.9986 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 1.7534 2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.4481 2.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 0.1563 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -0.1493 4.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 -1.4822 4.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -1.9508 5.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 -1.2875 6.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 0.1408 6.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 0.6468 5.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 2.1331 5.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 2.9404 5.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 4.4117 5.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 4.6953 7.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 4.2780 8.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 4.5585 9.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 4.1272 10.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 -4.9561 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -6.2002 4.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -5.1408 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -3.4230 5.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -4.7496 4.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -4.2225 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -2.9227 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -1.7288 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -3.0274 3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -1.2396 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.5567 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -1.2754 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 0.0438 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -0.8568 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 0.4572 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 1.5971 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 0.3507 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 2.2794 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 2.2738 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 0.0520 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -0.0682 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 1.9929 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 2.0718 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8727 -0.1931 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 -0.3038 -4.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 1.7001 -5.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 1.6995 -5.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4177 -0.6041 -5.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 -0.6439 -6.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8628 1.1539 -7.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 1.4248 -7.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6867 0.1671 -9.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9201 -1.1411 -8.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -0.3219 -9.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -1.7545 -10.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -1.0337 -7.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -2.4378 -7.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.8337 -10.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -3.1713 -10.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -2.8597 -8.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -3.9799 -9.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -5.3344 -8.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -5.2625 -7.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -5.6425 -6.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -4.1180 -6.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -4.0964 -4.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -4.7069 -5.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -0.5991 -5.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -0.0975 -4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -0.3391 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -2.1780 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -0.8538 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -1.7296 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 0.2757 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -1.1363 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 1.5716 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3637 -1.0838 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 0.2257 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 2.0026 -4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 3.7334 -3.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 4.1000 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 3.5996 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 5.1691 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 4.4849 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 4.8790 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 2.6745 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 1.8570 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 3.8609 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 3.2374 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 0.8861 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 1.9523 3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 2.2754 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 1.2354 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 0.2516 4.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -0.6488 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 0.6820 4.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -0.2976 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -1.5958 5.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -2.2305 3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -1.9445 4.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -3.0639 5.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 -1.5188 7.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 -1.8970 6.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 0.7385 6.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 0.3281 7.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0115 0.1499 5.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 0.4239 4.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9919 2.4448 4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 2.2901 6.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 2.8104 4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 2.6679 6.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 4.9604 5.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 4.7173 5.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6984 4.2179 7.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 5.7942 7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 4.9158 7.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3861 3.2106 8.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 5.6137 9.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 3.9118 9.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 3.0393 10.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 4.6852 10.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 4.3674 11.5285 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 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 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 28 41 1 0 41 42 1 0 42 43 2 0 42 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 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 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 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 22108 1 0 22109 1 0 23110 1 0 23111 1 0 27112 1 0 27113 1 0 28114 1 1 29115 1 0 29116 1 0 33117 1 0 35118 1 0 35119 1 0 36120 1 1 37121 1 0 37122 1 0 40123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 52141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 55146 1 0 55147 1 0 56148 1 0 56149 1 0 57150 1 0 57151 1 0 58152 1 0 58153 1 0 59154 1 0 59155 1 0 60156 1 0 60157 1 0 61158 1 0 61159 1 0 62160 1 0 62161 1 0 63162 1 0 63163 1 0 64164 1 0 64165 1 0 64166 1 0 M END