HMDB0188883 RDKit 3D CL(10:0/12:0/a-15:0/16:0) 201200 0 0 0 0 0 0 0 0999 V2000 -4.0140 -1.9852 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -0.7860 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 0.3120 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 1.5521 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 2.6526 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 2.2480 2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 1.8494 3.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 1.4256 4.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 0.9953 6.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 2.1537 6.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 1.7077 7.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 2.7008 8.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 3.5359 7.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 4.5795 6.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 5.2783 6.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 4.2961 5.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 3.1733 5.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 4.5058 4.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 3.5242 4.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8675 2.9047 4.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 1.8894 4.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 1.1118 4.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 1.2887 5.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 0.0489 3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -1.2022 3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -2.2578 2.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -3.5185 2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 -4.5692 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -5.7918 1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -6.3985 3.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 -7.6339 3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -7.3860 2.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -6.3667 3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -6.1192 2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -5.0216 3.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -5.7193 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -6.6778 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 4.1217 2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 5.1598 2.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 5.8367 1.4711 P 0 0 0 0 0 5 0 0 0 0 0 0 2.6797 5.3217 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 7.5335 1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 5.5272 1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 5.5848 2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 5.3342 1.7291 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2847 5.3908 2.8094 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 4.0227 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 3.9679 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 2.4645 -0.8120 P 0 0 0 0 0 5 0 0 0 0 0 0 7.7526 2.5877 -1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 1.3527 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 1.9714 -1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 1.5092 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 1.0269 -1.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2652 2.1339 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 2.6344 -2.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 3.5520 -3.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 3.9268 -3.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 4.1082 -4.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 4.7156 -5.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 3.5919 -6.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 4.0376 -6.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 2.7928 -7.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 2.7302 -7.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 3.5023 -7.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 4.9721 -7.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 5.5264 -7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -0.0402 -2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -1.2463 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -1.5166 -1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -2.2276 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 -3.2964 -3.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -2.5459 -3.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -3.4536 -3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -2.5532 -3.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -3.4097 -3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -2.5752 -4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -1.7212 -5.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 -2.4698 -6.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4688 -3.4149 -6.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -4.1607 -8.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -2.6532 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -1.6885 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -2.5462 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 -1.0348 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 -0.4724 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.5600 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 -0.0316 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 1.9648 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 1.2721 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 2.9697 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 3.5037 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 1.4281 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 3.1153 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 1.0332 3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 2.8005 4.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 0.6712 4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4750 2.3581 5.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8169 0.6137 6.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 0.1813 5.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 3.0123 6.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 2.2720 5.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 0.8589 7.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 1.1741 8.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 3.3244 9.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 2.1220 9.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 2.8646 7.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 4.0916 8.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 5.3397 7.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 4.3018 5.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 6.1083 5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 5.7035 6.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 2.7153 3.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 2.4850 5.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 3.6962 4.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 -0.2155 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 0.3517 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -1.5338 4.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -0.9756 3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -2.5467 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -1.9063 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 -3.8102 3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -3.3613 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -4.1380 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 -4.7871 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -6.5229 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -5.5842 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 -6.6554 3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -5.6209 3.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -8.3817 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 -8.0672 4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -8.3572 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -7.0628 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -5.3751 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -6.7349 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -6.9961 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -5.1142 4.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -5.0617 3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 -4.0657 3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 -5.5656 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -4.6747 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -6.3519 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -7.7279 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -6.7558 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 4.4888 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 3.3673 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 7.8226 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 4.8916 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 6.6355 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6935 6.1509 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1055 5.9025 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1226 3.2041 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4942 3.8000 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 0.7772 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 0.7782 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 2.4149 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 0.6348 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 1.7817 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 2.9386 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 4.9079 -4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 3.2838 -5.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 5.4916 -5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 5.1694 -6.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 2.8233 -6.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 3.2202 -5.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 4.3884 -7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 4.8539 -6.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 2.4327 -6.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 1.9390 -7.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 2.7783 -9.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 1.6180 -7.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 3.1807 -8.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 3.1712 -6.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 5.2712 -8.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 5.4804 -7.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 6.2270 -8.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2682 6.0955 -6.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 4.6888 -7.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -1.6603 -3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 -2.7391 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -3.9485 -3.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -3.9197 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 -1.7570 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -2.0493 -4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -4.0417 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -4.1561 -4.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -1.9326 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -1.9481 -4.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2997 -3.9505 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -4.1666 -4.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -1.9270 -3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 -3.2214 -4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 -0.9531 -5.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -1.1543 -5.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -1.7046 -7.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 -2.9769 -6.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -4.1085 -5.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 -2.8298 -6.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -3.7261 -8.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -4.0417 -8.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 -5.2318 -7.8727 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 34 36 1 0 36 37 1 0 19 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 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 2 0 57 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 54 68 1 0 68 69 1 0 69 70 2 0 69 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 80 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 11103 1 0 11104 1 0 12105 1 0 12106 1 0 13107 1 0 13108 1 0 14109 1 0 14110 1 0 15111 1 0 15112 1 0 19113 1 6 20114 1 0 20115 1 0 24116 1 0 24117 1 0 25118 1 0 25119 1 0 26120 1 0 26121 1 0 27122 1 0 27123 1 0 28124 1 0 28125 1 0 29126 1 0 29127 1 0 30128 1 0 30129 1 0 31130 1 0 31131 1 0 32132 1 0 32133 1 0 33134 1 0 33135 1 0 34136 1 0 35137 1 0 35138 1 0 35139 1 0 36140 1 0 36141 1 0 37142 1 0 37143 1 0 37144 1 0 38145 1 0 38146 1 0 42147 1 0 44148 1 0 44149 1 0 45150 1 6 46151 1 0 47152 1 0 47153 1 0 51154 1 0 53155 1 0 53156 1 0 54157 1 1 55158 1 0 55159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 64170 1 0 64171 1 0 65172 1 0 65173 1 0 66174 1 0 66175 1 0 67176 1 0 67177 1 0 67178 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 79196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END