HMDB0118169 RDKit 3D CL(8:0/11:0/a-13:0/i-21:0) 201200 0 0 0 0 0 0 0 0999 V2000 -1.5826 3.0581 7.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 2.5866 8.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 1.1488 8.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 0.1542 8.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 0.0384 7.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -0.3715 6.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -0.5324 5.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 0.7147 5.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 0.4500 4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 1.5983 4.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 2.8011 3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 3.8044 3.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 2.9025 3.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 4.0845 2.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5708 4.7051 3.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 5.8711 2.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 7.0048 2.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 6.9582 2.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 8.2512 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 8.2785 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 7.1872 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 7.1991 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 6.0540 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 5.9601 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 4.8127 -3.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 3.7941 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 3.3145 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 2.9609 -1.1378 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1000 3.4845 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 1.2953 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 3.7597 -2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 3.3183 -3.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 3.9761 -4.7847 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8525 3.4512 -5.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 3.8938 -4.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 2.5665 -4.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 2.4064 -4.6596 P 0 0 0 0 0 5 0 0 0 0 0 0 5.5640 2.6580 -6.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 3.4717 -3.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 0.8475 -4.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 0.4103 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 -0.9959 -2.8214 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2265 -1.4903 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 -1.7285 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -2.2099 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -2.4040 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -2.4891 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -3.0796 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -3.3683 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -4.3220 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -4.6092 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -5.5369 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 -5.9241 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -6.6302 3.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -7.0223 4.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 -7.7630 5.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 -5.7878 4.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3898 -6.1411 5.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 -1.8922 -3.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 -2.3298 -4.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 -1.8303 -4.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 -3.2445 -5.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 -2.7735 -7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.4038 -7.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -3.5965 -7.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -3.2339 -7.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -4.4923 -7.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -5.0975 -6.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -4.4802 -5.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -3.1381 -4.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -2.9059 -3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -3.1127 -3.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -2.8492 -3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -3.7150 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 -3.7776 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -2.6837 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -1.7930 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -0.8689 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 0.1123 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 1.0191 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 0.9734 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 3.2006 7.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 4.0977 6.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 2.4577 6.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 3.2213 7.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 2.9458 9.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 1.0575 8.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 0.8925 7.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.3608 9.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -0.8514 8.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 0.9312 7.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -0.7911 8.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -1.4002 6.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 0.2563 5.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -1.3944 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 -0.7630 4.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 1.5652 4.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 0.9502 6.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 0.0393 3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -0.3860 4.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 1.8492 5.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 1.2456 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 4.7752 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 4.0059 3.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 4.9210 4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 8.4252 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 9.0783 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 9.2498 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 8.2007 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 6.1904 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 7.4278 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 7.0442 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 8.1395 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 5.1106 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 6.2469 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 6.9135 -3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.7482 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 5.1425 -3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 4.0431 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 4.3139 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 4.7070 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 3.0220 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 1.0231 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 2.2125 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 3.4653 -3.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 5.0677 -4.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 3.2434 -6.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 4.4258 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 4.3840 -5.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 4.1338 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 0.3850 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 1.0747 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -0.8309 -2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7876 -0.9077 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 -2.5145 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -3.3010 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -1.6350 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -4.0394 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 -2.4194 2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -2.4158 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -3.8360 3.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -3.9200 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -5.2760 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -3.6293 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -5.0074 3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -6.4547 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -5.0468 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -6.5249 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -4.9474 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 -7.5565 3.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 -6.0473 4.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -7.7114 3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -7.4691 6.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -8.8609 5.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -7.5035 6.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -5.2016 5.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 -5.1686 3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1337 -5.4302 4.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 -6.0184 6.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6934 -7.1564 5.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -3.6893 -6.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 -4.1522 -5.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -1.9050 -7.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 -3.5926 -7.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 -1.5674 -6.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 -2.0464 -8.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -4.4474 -7.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 -3.7996 -6.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.9886 -8.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -2.3566 -6.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -5.2491 -7.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 -4.3898 -7.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -6.1498 -6.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 -5.3155 -5.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -4.5552 -5.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -5.1941 -4.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -3.0152 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -2.2950 -5.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -1.9227 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -3.6580 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -2.4847 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -4.1895 -4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 -3.1476 -3.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -1.7668 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -3.5939 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 -4.7878 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -4.3693 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -4.5825 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 -3.0942 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8084 -1.9991 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9799 -1.1715 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 -2.4111 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -1.4420 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -0.2819 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -0.3892 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 0.7025 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 2.0824 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 0.9830 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 1.7266 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9129 0.3713 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 1.4517 0.8808 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 2 0 11 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 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 37 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 2 0 45 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 42 59 1 0 59 60 1 0 60 61 2 0 60 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 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 79 80 1 0 79 81 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 10101 1 0 10102 1 0 14103 1 6 15104 1 0 15105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 25118 1 0 25119 1 0 25120 1 0 26121 1 0 26122 1 0 30123 1 0 32124 1 0 32125 1 0 33126 1 6 34127 1 0 35128 1 0 35129 1 0 39130 1 0 41131 1 0 41132 1 0 42133 1 1 43134 1 0 43135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 56153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 58159 1 0 58160 1 0 62161 1 0 62162 1 0 63163 1 0 63164 1 0 64165 1 0 64166 1 0 65167 1 0 65168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 68173 1 0 68174 1 0 69175 1 0 69176 1 0 70177 1 0 70178 1 0 71179 1 0 71180 1 0 72181 1 0 72182 1 0 73183 1 0 73184 1 0 74185 1 0 74186 1 0 75187 1 0 75188 1 0 76189 1 0 76190 1 0 77191 1 0 77192 1 0 78193 1 0 78194 1 0 79195 1 0 80196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END