HMDB0068383 RDKit 3D TG(i-22:0/10:0/i-19:0) 164163 0 0 0 0 0 0 0 0999 V2000 -0.2415 3.7614 -4.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 3.8902 -5.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 4.0073 -4.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 5.1734 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 5.1904 -2.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 3.9853 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 4.1024 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 3.0220 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 3.0146 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 4.2717 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 5.2268 2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 4.4672 3.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 5.7614 4.4003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5289 6.3289 4.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 5.9223 3.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 6.1351 2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 6.8881 3.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 5.4514 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 5.8703 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 4.9265 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 3.5598 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 2.5271 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 2.2640 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 1.1807 -2.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.9008 -3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -0.1791 -4.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -0.4563 -5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -1.5313 -6.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -1.7859 -6.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -2.2621 -5.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -3.5846 -5.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -3.9436 -4.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -5.3131 -3.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -5.6426 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 -6.9599 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -7.3174 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -7.4013 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -8.6611 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 5.6316 5.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 4.8716 5.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.5169 5.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 2.8601 5.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 2.7502 5.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 1.3355 4.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 0.4547 4.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.9780 4.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.9614 3.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -2.3320 2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -2.0013 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -3.1750 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -2.6798 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -3.7877 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -4.7384 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -4.3417 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 -3.6408 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 -2.2867 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 -1.5778 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 -2.2671 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 -2.4395 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5221 -1.3769 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 4.7388 -4.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 3.1881 -5.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 3.1816 -3.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 4.7988 -6.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 3.0121 -6.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 3.0301 -4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 4.0246 -5.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 6.1362 -4.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 5.2848 -3.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 6.0907 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 5.1578 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 3.0797 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 3.9784 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 5.1232 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 3.9459 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.0378 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 3.1316 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 2.1809 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 2.7780 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 6.3846 3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 6.0316 5.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 7.4323 4.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 5.5810 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 4.3371 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 6.8641 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 5.8884 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 5.3465 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 4.9998 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 3.1274 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 3.6586 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 2.8649 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2269 1.5626 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 2.0616 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 3.2079 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 1.5508 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 0.2585 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 0.6010 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 1.8374 -3.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 0.1295 -5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -1.1170 -3.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -0.6967 -4.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 0.4732 -5.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -2.4666 -5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -1.1694 -6.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 -0.8593 -7.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -2.5862 -7.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -2.4338 -6.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -1.5168 -5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -3.5282 -4.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -4.3555 -5.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -4.0647 -4.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -3.1831 -3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -6.0394 -4.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -5.2951 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -4.8438 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 -5.6026 -3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -7.7898 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -7.0565 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -6.5714 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -7.5750 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -6.5856 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -8.3357 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 -8.6301 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -8.7930 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -9.4899 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 6.6552 6.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 5.1670 6.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 3.1585 4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 2.8492 5.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 1.4077 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 0.9356 5.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 0.3818 5.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 0.8353 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 -1.5378 3.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -1.4468 5.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.4512 3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -0.4226 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -2.9111 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.8078 3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -1.3968 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -1.3954 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -3.7315 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -3.7786 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -2.0877 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -1.9733 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -4.4127 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -3.4673 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -5.4401 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -5.4680 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -5.3146 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -3.7572 2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -3.6049 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6885 -4.3221 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 -1.6603 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -2.2179 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6094 -1.3206 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 -0.5885 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5973 -3.2506 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -1.4865 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -2.8404 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 -3.1484 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5135 -0.7299 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4407 -1.9720 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 -0.6685 -0.4183 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 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 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 13 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 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 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 13 80 1 6 14 81 1 0 14 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 37120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END