HMDB0118062 RDKit 3D CL(8:0/11:0/12:0/15:0) 180179 0 0 0 0 0 0 0 0999 V2000 0.3561 1.5569 -8.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 0.2460 -8.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -0.4558 -8.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.1878 -8.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 1.4303 -7.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 1.1860 -6.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 2.4929 -5.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 2.7519 -4.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 1.9466 -3.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 0.5567 -3.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -0.4337 -2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -0.1454 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 0.9267 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5583 1.2180 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 1.7041 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 1.8151 1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 2.0533 2.8598 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 2.5482 3.7174 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3586 1.6117 4.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.4307 4.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -0.6674 5.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -0.6759 6.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -1.8635 4.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.9412 5.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -4.0994 4.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -3.6626 4.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -4.8019 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -5.9086 4.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -6.9959 3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -6.5685 3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -7.7378 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 -8.3359 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -7.3511 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 3.9786 4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 4.4993 4.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 6.1489 5.1189 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.7151 6.3360 5.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 6.6844 6.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 7.0414 3.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 6.6685 3.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 7.3607 2.5882 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4810 8.7208 2.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 6.8750 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 7.5007 1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 7.1786 1.1285 P 0 0 0 0 0 5 0 0 0 0 0 0 3.4386 7.5745 -0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 8.2011 2.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 5.5938 1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7416 5.3008 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 3.9251 0.7528 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5776 3.7171 2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 3.9167 3.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 3.7039 4.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 3.3337 4.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 3.9000 5.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 2.7301 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 2.6274 3.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 1.5759 3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 1.5704 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 2.9053 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 2.7670 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 2.9267 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 1.8534 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 1.8896 -0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 0.8639 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -0.2634 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -1.1906 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -2.3791 -2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -3.3145 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 -2.6764 -2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -3.6265 -2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 -4.8364 -3.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 -4.5018 -5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -3.7584 -5.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 1.6680 -8.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 1.6769 -7.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 2.4368 -8.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -0.4316 -8.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 0.3132 -9.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -1.4685 -8.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.7209 -7.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -0.5354 -8.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 0.4558 -9.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 1.7194 -7.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 2.2885 -8.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 0.4835 -6.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 0.6424 -6.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 2.8235 -6.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 3.2952 -6.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 2.6314 -3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 3.8652 -4.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 1.9898 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 2.4753 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 0.5868 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.1223 -4.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9665 -0.5881 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -1.4677 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 0.0710 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6737 -1.1411 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 0.4732 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 1.8362 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 1.9658 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 0.2978 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 2.5070 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 1.9945 5.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 1.2888 5.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.2663 3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -1.5017 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 -3.3239 5.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -2.5606 6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -4.4973 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -4.8823 5.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 -2.9589 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -3.0942 4.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -4.4006 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -5.1507 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -6.3874 4.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -5.5382 5.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -7.3255 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -7.8628 4.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -5.7178 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -6.2670 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -7.3449 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -8.5389 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -8.8149 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -9.1604 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -7.7256 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -7.2295 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 -6.3529 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 4.0582 4.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 4.5768 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 6.0194 7.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 6.9348 4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 5.5650 3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 7.1317 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 8.9626 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 7.2350 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 5.7790 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 9.1046 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 5.5301 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 6.0211 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1940 3.7290 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 4.4046 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 2.6742 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 4.8586 4.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 4.0166 6.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 3.0295 5.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 1.8491 5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 2.3762 3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 3.6058 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 0.5856 3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 1.7395 3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 1.2839 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 0.8306 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 3.5957 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 3.3153 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 1.7562 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 2.9745 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 3.4898 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 0.3522 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 1.2473 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -0.8466 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 0.0915 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -1.6016 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -0.6204 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -2.9106 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 -1.9727 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -3.6524 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -4.2102 -3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -1.8184 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -2.3634 -4.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -3.1548 -3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -4.0365 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -5.4234 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -5.5231 -3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -5.4554 -5.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -3.8991 -5.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -3.4825 -6.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -4.4895 -5.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -2.9030 -5.2165 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 18 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 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 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 50 62 1 0 62 63 1 0 63 64 2 0 63 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 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 0 2 79 1 0 3 80 1 0 3 81 1 0 4 82 1 0 4 83 1 0 5 84 1 0 5 85 1 0 6 86 1 0 6 87 1 0 7 88 1 0 7 89 1 0 8 90 1 0 8 91 1 0 9 92 1 0 9 93 1 0 10 94 1 0 10 95 1 0 11 96 1 0 11 97 1 0 12 98 1 0 12 99 1 0 13100 1 0 13101 1 0 14102 1 0 14103 1 0 18104 1 6 19105 1 0 19106 1 0 23107 1 0 23108 1 0 24109 1 0 24110 1 0 25111 1 0 25112 1 0 26113 1 0 26114 1 0 27115 1 0 27116 1 0 28117 1 0 28118 1 0 29119 1 0 29120 1 0 30121 1 0 30122 1 0 31123 1 0 31124 1 0 32125 1 0 32126 1 0 33127 1 0 33128 1 0 33129 1 0 34130 1 0 34131 1 0 38132 1 0 40133 1 0 40134 1 0 41135 1 6 42136 1 0 43137 1 0 43138 1 0 47139 1 0 49140 1 0 49141 1 0 50142 1 6 51143 1 0 51144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 61159 1 0 65160 1 0 65161 1 0 66162 1 0 66163 1 0 67164 1 0 67165 1 0 68166 1 0 68167 1 0 69168 1 0 69169 1 0 70170 1 0 70171 1 0 71172 1 0 71173 1 0 72174 1 0 72175 1 0 73176 1 0 73177 1 0 74178 1 0 74179 1 0 74180 1 0 M END