HMDB0116956 RDKit 3D CL(8:0/8:0/i-12:0/i-22:0) 192191 0 0 0 0 0 0 0 0999 V2000 -1.1912 -6.9348 6.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -6.4929 7.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -6.5090 6.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -5.5925 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -5.7346 4.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 -4.7287 2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -4.9567 2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -4.0489 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 -3.2399 0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -4.1253 0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -3.4480 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -1.9324 -0.6245 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9394 -1.8498 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -0.5988 0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -0.8384 2.0989 P 0 0 0 0 0 5 0 0 0 0 0 0 3.9658 0.4931 2.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -1.6976 3.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 -1.7305 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 -1.7334 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -2.5223 1.4550 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0690 -2.4395 2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 -1.7942 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 -2.3346 -0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7689 -1.4868 -1.9140 P 0 0 0 0 0 5 0 0 0 0 0 0 9.6864 -2.4020 -2.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6610 -0.1291 -1.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 -1.1312 -2.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 0.0685 -2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 0.2962 -3.5284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8267 -0.9400 -3.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.9599 -4.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -2.2190 -4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 -3.2069 -3.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -2.4468 -5.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -3.9331 -5.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -4.3626 -6.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -4.0138 -6.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -4.6688 -4.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -4.3308 -4.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -4.9789 -3.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -4.8231 -2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -3.4760 -2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -2.5301 -3.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 -3.5173 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 1.4786 -3.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 2.6045 -3.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 2.5864 -5.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 3.8670 -3.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 3.9668 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 3.0425 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 3.1729 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 4.5578 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 4.6352 2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 3.8155 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 3.8560 4.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 3.1329 4.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 3.8087 4.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 3.1095 5.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 1.7084 4.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 1.7131 3.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 2.5545 2.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 2.5300 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 3.3099 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 4.7532 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 5.4035 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 6.8392 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 7.0235 2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 7.4260 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 -1.3970 -0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -0.4866 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3142 -0.2393 -2.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.1086 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 1.0543 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 2.3175 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 2.6258 -2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 2.4079 -4.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 1.1343 -5.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 0.4345 -5.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -7.5280 5.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -6.1524 6.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 -7.6284 7.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -5.4239 7.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 -7.0857 8.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -6.2745 6.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 -7.5757 5.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -4.5292 5.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 -5.6489 4.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -6.7302 3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -5.5207 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -3.7084 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -4.9407 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -6.0302 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -4.8666 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -3.5890 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -3.7994 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -1.5091 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -2.3036 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -2.5008 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -2.4930 3.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 -2.1323 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 -0.6845 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 -3.5260 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 -3.0360 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 -0.7214 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 -1.9087 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7691 0.5062 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 0.9131 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4457 0.1404 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 0.4112 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 -1.8248 -3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -1.2509 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -1.9884 -6.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -2.0569 -5.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -4.2791 -6.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -4.4439 -4.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -3.9307 -7.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -5.4695 -6.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -2.9340 -6.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -4.4656 -6.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -4.3284 -4.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -5.7710 -4.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -3.2230 -4.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -4.5538 -5.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -6.0908 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -4.6488 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -5.5147 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -5.2939 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -3.0097 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 -3.0966 -4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 -1.9317 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -1.7504 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 -2.7148 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -4.4856 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -3.4509 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 3.9957 -4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 4.7746 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 5.0403 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 3.7931 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 2.0026 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 3.3319 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 2.4288 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 2.8697 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 5.2584 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 4.8615 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 4.2976 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 5.7091 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 4.1182 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 2.7404 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 3.3929 4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 4.9104 4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 2.0464 4.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 3.1703 5.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 4.8094 5.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 4.0735 3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 3.0474 6.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 3.6561 5.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 1.2464 5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 1.1102 4.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 0.6757 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 2.0329 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 3.6045 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 2.0950 3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 1.4628 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 2.8984 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0788 3.3269 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 2.8750 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 4.7793 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 5.3009 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 4.9131 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 5.3138 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 7.3642 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 7.0270 3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 6.3017 3.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 8.0678 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 6.6359 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 8.2404 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 7.7519 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.7266 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 0.7171 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 0.5033 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 1.3875 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 2.9980 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 2.9285 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 3.8125 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 2.3716 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 2.8656 -4.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 3.1999 -4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 0.4651 -4.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 1.3082 -6.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 -0.3923 -4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 1.1646 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -0.0494 -6.0657 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 2 0 8 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 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 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 2 0 32 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 42 44 1 0 29 45 1 0 45 46 1 0 46 47 2 0 46 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 12 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 1 79 1 0 1 80 1 0 1 81 1 0 2 82 1 0 2 83 1 0 3 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 5 88 1 0 5 89 1 0 6 90 1 0 6 91 1 0 7 92 1 0 7 93 1 0 11 94 1 0 11 95 1 0 12 96 1 6 13 97 1 0 13 98 1 0 17 99 1 0 19100 1 0 19101 1 0 20102 1 6 21103 1 0 22104 1 0 22105 1 0 26106 1 0 28107 1 0 28108 1 0 29109 1 6 30110 1 0 30111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 43129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 44134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 66171 1 0 67172 1 0 67173 1 0 67174 1 0 68175 1 0 68176 1 0 68177 1 0 72178 1 0 72179 1 0 73180 1 0 73181 1 0 74182 1 0 74183 1 0 75184 1 0 75185 1 0 76186 1 0 76187 1 0 77188 1 0 77189 1 0 78190 1 0 78191 1 0 78192 1 0 M END