HMDB0110133 RDKit 3D TG(i-19:0/a-15:0/15:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 -4.7596 8.4739 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 8.1813 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 7.6039 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 7.2235 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 6.1634 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 5.8211 2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 5.3152 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 5.0000 4.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 4.5678 5.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 3.2938 5.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 2.9377 7.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 1.7320 7.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 0.3940 7.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -0.0324 5.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 0.0416 4.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 0.6321 4.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -0.6048 3.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 -0.6317 2.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -1.5026 1.3817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0620 -0.9809 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 0.3916 0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 1.0035 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 0.2973 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 2.4245 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 2.6755 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 4.0655 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 4.8605 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 4.5368 -3.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 4.3314 -4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 3.0568 -4.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 1.8745 -4.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.5467 -4.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 0.0416 -3.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -1.3561 -3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -1.8924 -2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -3.3076 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 -3.2365 -2.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 -4.5359 -3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -5.5493 -3.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -6.0664 -3.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -6.7288 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -1.5423 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 -2.7625 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -3.7364 0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 -2.9654 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 -2.0001 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -1.8001 -3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -2.8814 -3.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -3.9906 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -5.0420 -3.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -6.1208 -2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -5.6325 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -6.8447 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -6.4760 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -5.4958 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -5.2064 2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -6.1182 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -5.0898 2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 9.4934 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 8.2390 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5234 7.7803 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 7.5524 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 9.1868 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 6.7195 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 8.3168 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 6.7879 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 8.1115 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 6.5765 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 5.2861 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 5.0155 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 6.6853 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 4.3674 3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 6.0446 4.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 5.8770 4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 4.2024 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 4.4516 6.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 5.3942 6.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 3.5618 5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 2.5609 5.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 3.8349 7.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 2.7455 7.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 1.8009 8.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 1.9205 6.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -0.3581 7.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 0.2411 7.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 0.3210 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -1.1756 5.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -1.1011 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 0.3580 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -2.4896 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 -1.1111 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -1.5554 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 2.5783 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 3.0693 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.3456 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 1.9506 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 4.1724 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.6327 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 5.9259 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 4.9919 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 3.6962 -3.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 5.4162 -4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 5.1913 -4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 4.3321 -5.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.8634 -3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 3.1440 -5.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 2.0524 -5.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 1.9167 -4.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 0.5657 -5.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 -0.2507 -5.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 0.6697 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -0.0850 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -1.9550 -4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -1.1758 -4.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.8655 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 -1.2610 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -3.7109 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -3.8512 -2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6381 -2.7825 -4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4657 -2.4729 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 -4.2899 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 -4.9322 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 -5.1533 -5.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -7.1781 -3.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -5.9984 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -5.6197 -4.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 -7.0987 -5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5989 -7.5111 -3.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 -6.3331 -4.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 -3.9904 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 -2.7097 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 -2.3469 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 -0.9939 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 -1.0029 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -1.2324 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.4955 -4.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -3.3117 -4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -4.5240 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -3.5625 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -4.6043 -4.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -5.5173 -4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -6.9593 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -6.6197 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -5.1864 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -4.9302 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -7.3379 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -7.5318 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -5.9877 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -7.3580 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -4.5618 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -6.0743 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -4.2820 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -5.1594 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -6.9966 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -6.5040 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -4.9224 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -5.4675 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -4.1208 2.9170 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 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 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 19 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 55 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 18 88 1 0 18 89 1 0 19 90 1 1 20 91 1 0 20 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 56151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END