HMDB0118124 RDKit 3D CL(8:0/11:0/13:0/a-15:0) 183182 0 0 0 0 0 0 0 0999 V2000 -3.5553 2.1782 -3.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 2.5818 -4.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 1.3447 -5.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 0.4398 -5.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 -0.7911 -6.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -1.6645 -6.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -2.0807 -4.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 -2.9779 -4.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -2.6853 -5.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 -2.5848 -6.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -2.3850 -7.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -1.1528 -6.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -0.9485 -5.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 0.1405 -4.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -2.0065 -4.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -1.7953 -3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -2.9707 -2.6791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7579 -2.5659 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -1.6659 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -1.2317 0.4448 P 0 0 0 0 0 5 0 0 0 0 0 0 5.4019 -1.9434 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -1.6292 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 0.4038 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 1.1478 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 2.6149 0.9524 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2791 3.0875 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 3.3953 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 4.7515 1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 5.5187 2.0819 P 0 0 0 0 0 5 0 0 0 0 0 0 1.3238 6.8574 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 5.7756 3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 4.6229 1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 5.1635 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 4.3519 1.4742 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1236 2.9003 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 2.2114 2.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 2.1858 3.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.9495 4.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 1.3041 5.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 1.4001 6.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 0.9991 6.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.4440 5.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -0.8440 5.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8912 -2.3143 5.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -2.8167 4.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 4.8423 1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 5.3894 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 5.4341 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8297 5.9321 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 6.3575 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9108 6.9197 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6656 7.3392 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8684 6.1519 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6400 6.4922 -3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7685 5.2527 -3.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4681 4.1098 -3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5148 2.9547 -4.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2031 1.7623 -3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -3.5676 -3.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -4.9182 -3.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -5.5973 -3.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -5.6769 -3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -5.5246 -2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 -6.3497 -3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4027 -6.1359 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 -6.4181 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -6.2701 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 -6.4907 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 -6.4021 2.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9548 -6.5813 4.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6958 -6.4940 5.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -6.6051 6.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 -5.4503 6.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -7.8964 6.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 -7.8206 7.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 1.9017 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 1.3176 -3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 2.9985 -3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 3.2693 -5.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 3.1194 -4.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 1.7110 -6.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 0.8256 -5.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 1.0438 -5.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 0.2275 -4.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 -0.5124 -7.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3507 -1.3742 -5.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -0.9631 -6.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -2.5228 -6.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -2.5883 -4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -1.1688 -4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -3.9912 -5.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -3.3381 -3.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -3.4924 -4.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -1.7385 -4.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -1.7462 -7.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -3.4986 -7.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -3.2600 -7.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -2.4630 -8.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 -1.0239 -7.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -0.2741 -7.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -0.8829 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -1.5029 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -3.7753 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 -3.4587 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -2.0112 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -1.1570 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 0.8050 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.0494 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 2.6317 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 3.5170 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 3.3890 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 2.8876 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 5.4319 4.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 6.1997 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 5.3026 3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 4.5539 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 2.4052 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 2.6981 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 1.4524 5.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 0.2548 4.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 2.4003 6.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 0.6998 7.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 1.1049 7.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 1.6891 5.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -0.5231 4.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.1406 6.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -0.7851 6.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -0.2572 4.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -2.9521 5.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -2.4485 4.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -2.1316 5.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -3.8260 5.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -2.9322 3.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 5.1483 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 6.8115 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 7.0915 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 5.4164 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 6.1347 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8317 7.8187 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0706 8.0999 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6278 7.8188 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4080 5.3423 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 5.7891 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1344 7.2654 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6481 6.9076 -2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7394 4.8987 -4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2924 5.4753 -4.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5212 4.3639 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9296 3.7438 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4902 2.6460 -4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1279 3.2968 -5.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5944 0.8313 -3.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3337 1.8944 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1847 1.5757 -4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -5.2986 -4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -6.7415 -3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -5.8593 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 -4.4520 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -7.4415 -3.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -6.1312 -4.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7880 -5.1217 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2380 -6.8502 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 -5.6025 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 -7.4186 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7308 -7.0102 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3546 -5.2680 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6213 -7.4296 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 -5.6857 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 -7.2046 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5234 -5.4501 2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -7.5815 3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 -5.7650 3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2314 -5.5273 5.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4773 -7.2772 5.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4295 -6.4405 7.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -5.7751 5.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 -5.0904 7.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 -4.6317 5.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -8.1233 5.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 -8.7576 6.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 -7.4467 7.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -8.8379 8.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 -7.1861 8.6981 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 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 34 46 1 0 46 47 1 0 47 48 2 0 47 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 17 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 72 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 6 87 1 0 6 88 1 0 7 89 1 0 7 90 1 0 8 91 1 0 8 92 1 0 9 93 1 0 9 94 1 0 10 95 1 0 10 96 1 0 11 97 1 0 11 98 1 0 12 99 1 0 12100 1 0 16101 1 0 16102 1 0 17103 1 1 18104 1 0 18105 1 0 22106 1 0 24107 1 0 24108 1 0 25109 1 1 26110 1 0 27111 1 0 27112 1 0 31113 1 0 33114 1 0 33115 1 0 34116 1 6 35117 1 0 35118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 45133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 52141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 55146 1 0 55147 1 0 56148 1 0 56149 1 0 57150 1 0 57151 1 0 58152 1 0 58153 1 0 58154 1 0 62155 1 0 62156 1 0 63157 1 0 63158 1 0 64159 1 0 64160 1 0 65161 1 0 65162 1 0 66163 1 0 66164 1 0 67165 1 0 67166 1 0 68167 1 0 68168 1 0 69169 1 0 69170 1 0 70171 1 0 70172 1 0 71173 1 0 71174 1 0 72175 1 0 73176 1 0 73177 1 0 73178 1 0 74179 1 0 74180 1 0 75181 1 0 75182 1 0 75183 1 0 M END