HMDB0069526 RDKit 3D TG(i-24:0/i-20:0/10:0) 173172 0 0 0 0 0 0 0 0999 V2000 -1.6062 7.3713 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 7.4507 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 7.2750 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 6.0082 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 5.4706 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 6.3837 3.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 5.7589 4.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 5.2824 4.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 6.2973 4.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 5.6494 4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 5.9281 4.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 4.7377 3.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 4.0884 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 3.2074 4.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0921 2.6366 3.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 1.8689 4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 1.2675 4.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 1.4317 3.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 0.4729 5.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 -1.0192 5.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 -1.5178 3.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -3.0177 3.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -3.6072 4.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -3.1666 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -3.7767 2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -3.4523 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -1.9826 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.5842 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -2.0410 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 -1.5843 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 -2.0923 -2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -1.6243 -3.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -2.0611 -5.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -3.5543 -5.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -3.9041 -6.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 -5.3818 -7.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -6.0714 -6.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -5.4762 -7.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -6.1238 -6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -6.0496 -5.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -7.5399 -7.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 2.1272 4.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 2.1170 5.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 3.2015 6.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 1.0749 5.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 0.7801 5.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 0.3433 4.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 1.0109 3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 1.5493 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 2.0084 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 2.5929 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 3.1201 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 2.2801 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 1.8851 -1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 0.9780 -3.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 0.5550 -2.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -0.1954 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 -0.6256 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3586 -1.5498 -2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8138 -1.9030 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3744 -2.8452 -3.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6190 -4.1374 -3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3819 -2.2368 -4.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 6.3898 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 7.9741 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 7.9290 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 6.7390 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 8.4722 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 7.4771 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 8.0980 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 5.9465 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 5.2073 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 4.5350 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 5.2182 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 6.5549 3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 7.3943 3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 4.8820 4.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 6.4888 5.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 4.3973 3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 4.8571 5.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 7.1114 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 6.7636 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 3.5292 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 4.8612 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 3.9019 4.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 3.4455 3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 1.9726 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2323 0.6705 6.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 0.7711 5.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -1.3643 5.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 -1.4618 6.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 -1.0560 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1683 -1.2239 3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.2962 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7332 -3.4282 4.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -3.4319 4.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7773 -4.7091 3.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -3.5179 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 -2.0511 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -4.8863 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -3.4236 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 -3.9371 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -3.9260 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -1.4747 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -1.5990 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -0.4756 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -1.9698 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 -3.1394 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -1.6190 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.8616 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -0.4591 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -1.6505 -3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -3.1874 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 -1.9174 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -0.5016 -3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -1.5811 -5.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -1.6610 -5.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -4.0439 -4.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -3.9523 -4.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -3.4177 -7.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -3.5361 -7.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -5.8297 -6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 -5.5265 -8.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -7.1740 -6.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 -5.9546 -5.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 -4.4004 -6.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -5.6578 -8.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 -5.5364 -7.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -5.9176 -5.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -5.2142 -4.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -7.0443 -4.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -7.7481 -7.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 -8.2803 -6.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -7.6181 -8.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 1.0607 7.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 0.0534 5.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 1.6039 6.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -0.0707 6.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.0079 4.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -0.7502 4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.8185 3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.2818 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 2.4647 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 0.7913 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 2.5694 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.9646 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 3.4436 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 1.8970 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 4.0325 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 3.6879 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 1.3251 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 2.8435 -3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 1.5708 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 2.8737 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 0.1135 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 1.5068 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 1.4286 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 -0.0484 -3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 0.5184 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -1.0872 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.1777 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 0.2468 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 -0.9854 -3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8148 -2.4883 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 -2.4523 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4555 -1.0287 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4249 -3.0684 -2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 -4.1621 -4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3040 -5.0155 -3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 -4.3593 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8177 -3.0394 -5.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3743 -2.0110 -5.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0700 -1.3856 -4.6409 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 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 13 83 1 0 13 84 1 0 14 85 1 1 15 86 1 0 15 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 24 98 1 0 24 99 1 0 25100 1 0 25101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 40129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 41134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END