HMDB0089969 RDKit 3D CL(a-13:0/i-12:0/i-14:0/i-13:0)[rac] 198197 0 0 0 0 0 0 0 0999 V2000 3.4615 -3.2223 -5.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 -2.0267 -5.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -1.9701 -6.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -1.9327 -7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -0.6148 -6.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -0.4172 -7.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 0.9795 -6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 1.2396 -7.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 0.3502 -7.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 0.5950 -6.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0873 -0.1998 -5.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -1.6745 -5.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -2.1548 -4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 -1.6508 -4.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -3.2507 -4.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -3.7825 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -2.8421 -2.0607 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7266 -3.5038 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -4.5889 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 -5.3071 0.3004 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8300 -6.7819 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -4.5774 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 -5.1007 1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -5.0786 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 -4.8978 3.8754 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6115 -4.8440 4.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -3.6185 4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -3.4134 5.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 -2.0104 5.7999 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.4702 -0.7684 5.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -1.9160 7.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -1.8669 4.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -1.0381 3.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -0.8279 3.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3596 0.0089 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 1.1955 2.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 2.2312 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 2.1943 3.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 3.3929 3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 4.1392 2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 5.3776 2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 6.3749 3.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 6.8653 2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 7.5849 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 8.0646 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 6.9559 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 6.0271 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 4.8856 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 4.0277 -2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 4.8945 -3.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 2.8231 -2.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -0.2562 3.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -0.7776 3.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -1.8558 3.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -0.0176 4.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 -0.5489 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7924 -1.8796 5.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 -2.2190 6.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -2.4138 7.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -3.6636 6.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -3.8774 7.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -5.1222 6.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -5.1715 5.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -6.4521 4.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -6.4124 3.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -7.6827 4.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -2.3976 -1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -1.0935 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 -0.1792 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -0.8175 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 -0.6285 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0053 0.5353 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8104 1.8572 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 3.0468 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 3.4018 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3488 3.8123 -2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 2.8894 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 3.5917 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 4.8265 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 3.9506 -4.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -3.6897 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -2.9738 -6.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 -4.0070 -6.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -2.0805 -4.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -1.0564 -5.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -2.8235 -6.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -2.0671 -8.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -0.9254 -8.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -2.7242 -8.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -0.5491 -5.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 0.1512 -6.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.2011 -7.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -0.4719 -8.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 1.7187 -7.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 1.0724 -5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 1.0673 -8.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 2.3046 -7.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 0.6185 -8.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 -0.7028 -7.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 0.4906 -5.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 1.7135 -6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 0.1333 -4.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8881 0.0573 -6.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9682 -2.0904 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -2.0979 -6.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -4.1117 -3.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 -4.7026 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 -1.9911 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -3.8774 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -2.8017 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -4.8774 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -4.2424 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -6.0707 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -5.7740 4.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -5.7213 4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.7620 3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -3.7126 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -2.0014 7.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -1.4459 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -0.0079 4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.8085 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -0.5783 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 0.1731 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 2.9430 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 4.0242 4.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 3.4553 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 4.2851 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 5.7645 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 5.0453 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 7.2537 3.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 5.9276 4.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 6.0624 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 7.6000 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 6.9949 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 8.5224 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 8.7369 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 8.6629 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 7.3705 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 6.3667 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 5.6222 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 6.5706 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 5.2349 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 4.2464 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 3.6755 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 4.2715 -4.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 5.4759 -3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 5.5822 -3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 3.1053 -3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 2.2912 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 2.1216 -3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 0.2464 5.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 1.0321 4.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 -0.5017 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 0.2077 5.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -2.6451 4.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 -2.0688 5.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 -3.1981 7.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0599 -1.5054 7.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -1.5992 7.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 -2.6057 8.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -4.5317 6.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -3.6228 5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 -3.0115 6.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -3.8138 8.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -6.0423 6.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -5.0576 6.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -4.3500 4.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -5.2030 4.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 -6.4796 4.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -7.0114 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -5.3646 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -6.8148 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -7.6983 4.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -8.5508 4.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -7.8336 6.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -1.5916 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 0.1235 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3492 -0.6504 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9589 -1.5939 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1013 0.4563 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 0.4964 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 1.7538 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 1.9949 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4308 2.9282 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1657 3.9720 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4243 4.2261 -2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9815 2.5304 -3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 4.1557 -3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 4.8008 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 2.0000 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 2.6181 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 2.8879 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 4.6695 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 5.7065 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 5.0566 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 3.6143 -4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 5.0447 -4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 3.4676 -4.5868 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 3 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 2 0 13 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 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 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 2 0 37 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 49 50 1 0 49 51 1 0 34 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 64 66 1 0 17 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 70 71 1 0 71 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 78 79 1 0 78 80 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 0 4 87 1 0 4 88 1 0 4 89 1 0 5 90 1 0 5 91 1 0 6 92 1 0 6 93 1 0 7 94 1 0 7 95 1 0 8 96 1 0 8 97 1 0 9 98 1 0 9 99 1 0 10100 1 0 10101 1 0 11102 1 0 11103 1 0 12104 1 0 12105 1 0 16106 1 0 16107 1 0 17108 1 6 18109 1 0 18110 1 0 22111 1 0 24112 1 0 24113 1 0 25114 1 1 26115 1 0 27116 1 0 27117 1 0 31118 1 0 33119 1 0 33120 1 0 34121 1 6 35122 1 0 35123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 50145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 51150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 64169 1 0 65170 1 0 65171 1 0 65172 1 0 66173 1 0 66174 1 0 66175 1 0 70176 1 0 70177 1 0 71178 1 0 71179 1 0 72180 1 0 72181 1 0 73182 1 0 73183 1 0 74184 1 0 74185 1 0 75186 1 0 75187 1 0 76188 1 0 76189 1 0 77190 1 0 77191 1 0 78192 1 0 79193 1 0 79194 1 0 79195 1 0 80196 1 0 80197 1 0 80198 1 0 M END