HMDB0069712 RDKit 3D TG(i-24:0/20:0/i-18:0) 197196 0 0 0 0 0 0 0 0999 V2000 -4.7948 -4.3238 -2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 -3.0828 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -1.8213 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -1.8229 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -0.5663 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 0.6901 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 1.8469 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 3.1918 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 4.2260 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 5.6016 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 5.7130 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 5.3870 2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 5.5050 3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 5.1392 4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 3.8189 4.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 2.5614 4.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 2.2411 3.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 0.9335 3.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -0.3005 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.5069 5.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -0.1536 6.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 -1.1173 5.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 -1.3705 6.4541 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6911 -2.5135 6.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -2.4627 6.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -3.5632 6.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -4.4692 6.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -3.8203 5.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -4.2287 4.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -5.4495 3.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -5.8802 2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 -4.8588 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -5.5362 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -4.7214 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -4.1213 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -3.3565 -2.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 -2.1846 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -1.5912 -3.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -0.4482 -3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 -0.5155 -3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 -0.3645 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 1.0917 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6151 1.2283 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 2.6195 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 3.3286 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 4.7261 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 5.6944 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 5.4559 1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 4.2306 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 5.4380 3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 -0.1597 6.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -0.1977 5.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 0.3943 4.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 1.1208 4.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 0.1783 2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 0.3487 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.2803 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -0.9761 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.9894 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.1893 -1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -2.1226 -3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -3.3357 -3.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -3.3945 -5.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -2.1883 -5.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -2.2201 -7.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -0.9712 -7.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -0.7730 -6.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 -1.8470 -7.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1669 -1.4352 -6.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -2.4129 -6.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6429 -0.0702 -6.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 -5.0447 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -4.1121 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 -4.8869 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 -3.0145 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 -3.1168 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -1.8478 -2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 -0.9450 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 -2.0067 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 -2.7044 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -0.4731 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -0.5442 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.7835 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 0.6451 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 1.6943 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 1.8527 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 3.3955 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 3.1968 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 4.0051 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 4.2556 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 5.7736 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 6.3931 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 6.7999 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 5.0897 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 6.1791 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 4.4161 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 5.1504 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 6.6654 3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 5.2876 5.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 5.9197 5.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 3.7489 5.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 3.7622 4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 1.7427 5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 2.4674 5.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 3.0271 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 2.2145 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 1.0238 4.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 0.8475 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -1.2278 3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 -0.3145 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 -1.0581 7.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -3.4610 6.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -2.6976 7.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 -4.5289 6.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -2.8594 6.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -3.3533 3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 -4.4461 4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 -6.2827 4.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -5.3223 3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -6.7440 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -6.3356 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -3.9717 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -4.6325 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -6.4460 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -5.9350 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 -3.9488 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -5.3148 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -3.5852 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -5.0030 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -4.0116 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -2.9126 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 -1.4704 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 -2.7265 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -2.3914 -4.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 -1.2804 -4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 0.4459 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 -0.1042 -4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1889 0.2879 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 -1.4617 -3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 -0.9811 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7432 -0.5939 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 1.2428 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 1.7922 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6526 0.8668 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 0.5393 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3215 3.2830 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 2.6524 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 2.7785 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 3.4216 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 4.6747 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2715 5.1306 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 6.6949 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 5.9460 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 6.3269 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 4.4188 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 3.9085 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 3.4233 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 5.0636 3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 6.4616 3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 4.7353 3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.7022 6.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 -0.3625 7.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 0.8551 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -0.8935 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.4303 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 1.3092 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 0.3244 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 1.1886 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -1.8239 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -1.1147 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -1.0282 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 -0.0738 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -2.2814 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -3.1595 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -2.0023 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -1.1738 -3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 -3.3591 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -4.2230 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -3.5510 -5.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -4.3234 -5.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -2.1513 -5.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -1.2983 -5.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 -2.2907 -7.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -3.1286 -7.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -0.1092 -7.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 -0.8669 -8.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 0.1779 -7.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -0.6558 -5.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -2.8398 -6.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -1.8614 -8.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8794 -1.3636 -5.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9435 -2.2894 -5.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9899 -3.4620 -6.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 -2.0912 -7.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6767 0.0378 -6.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 0.7070 -6.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7240 0.0775 -7.9777 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 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 48 50 1 0 23 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 23111 1 1 24112 1 0 24113 1 0 28114 1 0 28115 1 0 29116 1 0 29117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 47153 1 0 48154 1 0 49155 1 0 49156 1 0 49157 1 0 50158 1 0 50159 1 0 50160 1 0 51161 1 0 51162 1 0 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END