HMDB0106020 RDKit 3D TG(i-17:0/15:0/10:0) 137136 0 0 0 0 0 0 0 0999 V2000 7.4653 0.4870 -6.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 1.4701 -6.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 1.6762 -4.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 2.6483 -4.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 2.1486 -5.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 3.0428 -5.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 3.2768 -4.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 4.1662 -4.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 4.4367 -2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 5.3011 -2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 5.7335 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 4.8498 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 3.8806 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 2.7462 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 1.9006 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 2.0369 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 0.9717 -1.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 0.1987 -0.8302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0493 0.7069 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 0.0946 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 0.5050 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 1.4197 -1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -0.0222 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -1.0267 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 -0.5455 2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 0.5659 3.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 0.9533 4.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 2.0332 5.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 2.4597 6.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 3.5212 7.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 4.7104 6.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -1.2125 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -2.2030 -0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -2.5208 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -1.8623 1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -3.6355 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -4.3954 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -5.1112 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -6.2335 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 -6.0552 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -5.1068 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -5.0178 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -6.3362 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -6.4424 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4327 -5.7029 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 -4.2013 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9757 -3.6541 2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0009 -2.1967 3.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 -1.3028 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -1.3038 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 0.1481 2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0129 0.7101 -7.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 0.6892 -5.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -0.5366 -6.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 2.4275 -6.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 1.0042 -6.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5869 0.6668 -4.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7482 2.0000 -4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 2.7705 -3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 3.6524 -5.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 1.1795 -5.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 1.8771 -6.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 4.0081 -6.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 2.5558 -6.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 3.7065 -3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 2.2996 -3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 3.6035 -4.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 5.1035 -4.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 3.5274 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 5.0489 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 4.9413 -3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 6.2831 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 6.3803 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 6.5550 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 4.2692 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 5.5237 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 4.3436 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.3778 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 2.0520 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 2.9967 -3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 0.4529 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 1.8084 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 0.5231 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 0.8559 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -0.4972 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -1.4464 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -1.9057 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -0.1979 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -1.3993 3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 1.4179 2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 0.1505 4.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 0.0671 4.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 1.3377 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 2.9351 4.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 1.7317 5.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 1.5928 6.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 2.7859 5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 3.0681 7.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 3.8457 7.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 4.8371 5.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 4.6120 6.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 5.6484 6.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.2542 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -1.3973 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 -3.0822 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -4.1721 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -5.0902 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -3.6372 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -4.3337 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -5.5284 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -6.8103 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -7.0270 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -6.0027 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -7.0962 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -5.5473 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -4.1359 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -4.6324 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 -4.2556 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -7.1494 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 -6.7184 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -7.5394 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 -6.2412 2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 -5.9739 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 -6.0364 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1275 -3.7305 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5945 -3.9477 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -4.0006 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 -4.1226 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0928 -1.8250 3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7491 -1.9266 4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 -1.5462 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 -0.2611 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5327 -1.4836 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -1.9380 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 0.2091 3.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 0.5536 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 0.7304 2.1431 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 2 0 15 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 18 32 1 0 32 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 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 18 81 1 1 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END