HMDB0070536 RDKit 3D TG(i-24:0/i-17:0/10:0) 164163 0 0 0 0 0 0 0 0999 V2000 -0.6984 1.9463 9.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 1.0207 8.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -0.2421 8.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -1.1482 7.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -2.4465 7.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 -2.2072 6.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 -3.5046 5.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 -4.4464 5.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -5.7511 4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 -5.6167 3.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -4.4837 3.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -6.6724 3.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -6.5526 2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 -6.0454 1.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1964 -6.9469 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -6.3657 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 -5.1969 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -4.6218 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -4.5643 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -3.4606 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -2.2884 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 -1.5781 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -0.3688 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 0.3117 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 1.5451 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 2.5566 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 3.8176 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 3.6330 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 3.0103 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 3.8499 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 3.2011 2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 4.1166 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 3.6459 2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 2.2798 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0668 1.9350 1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 0.5935 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 0.4138 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1890 1.3420 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0157 1.0878 -2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 1.2826 -2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8848 2.0301 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -5.8938 0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -4.6769 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -3.7094 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 -4.4346 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 -3.8561 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -3.6459 -1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 -2.6899 -2.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -1.3695 -2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.3897 -3.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.8964 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 1.9439 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 2.3849 -4.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 3.4537 -5.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.9699 -5.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 4.0746 -6.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 5.2777 -5.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 4.8795 -4.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 4.3364 -4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 6.1119 -3.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 1.4756 9.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 2.1282 10.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 2.9224 9.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 0.8204 9.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 1.5740 8.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 0.0715 7.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 -0.7342 9.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -0.6474 7.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -1.4376 8.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -2.9992 6.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -3.0377 8.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -1.6895 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -1.5843 6.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -3.3226 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -3.9809 6.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -4.6503 6.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -3.9873 4.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -6.3788 4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -6.2698 5.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -7.5712 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -5.8647 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -5.0596 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -6.9010 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -7.9910 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -5.3814 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -4.2033 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -3.1019 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -3.8700 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -2.4708 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -1.5270 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -2.2526 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -1.2199 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 0.2560 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -0.6910 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 -0.3886 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 0.5999 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 1.2461 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 1.9593 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 2.1800 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 2.8630 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 4.2902 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 4.5317 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 3.0379 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 4.6417 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 2.9830 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 1.9924 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 3.9219 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 4.8677 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 2.1884 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 3.1408 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 4.3457 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 5.0844 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 3.6276 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 4.3495 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 2.2585 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 1.5390 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2095 1.9062 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7739 2.7271 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5215 0.4271 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 -0.1813 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7137 -0.6264 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2769 0.4008 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9808 2.4144 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2538 1.1681 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2855 0.0320 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 1.3643 -3.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1858 2.2651 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 0.4306 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9215 1.6128 -4.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9067 2.1342 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3626 3.0030 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -3.8645 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 -5.4505 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -4.6592 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -2.9758 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -3.2226 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 -4.6045 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -3.0970 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3340 -2.5176 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -1.4994 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0997 -0.9342 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -0.7913 -3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 -0.1925 -4.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 0.6222 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 1.3005 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 1.6470 -3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 2.8524 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 1.5177 -5.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 2.8611 -4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 3.8066 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 4.3309 -4.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 2.5996 -4.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 2.1220 -6.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 3.6370 -6.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 4.3351 -7.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 6.0011 -6.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 5.7812 -5.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 4.1564 -3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 4.3864 -3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 4.9659 -5.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 3.2764 -4.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 6.9615 -4.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 6.4127 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 5.8329 -2.6846 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 1 0 17 18 2 0 17 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 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 14 42 1 0 42 43 1 0 43 44 2 0 43 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 0 13 81 1 0 14 82 1 1 15 83 1 0 15 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 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 41131 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