HMDB0093740 RDKit 3D DG(i-17:0/i-13:0/0:0) 102101 0 0 0 0 0 0 0 0999 V2000 -13.6980 0.1433 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3066 0.5833 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3771 1.2688 2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7918 1.6260 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7576 1.1055 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8936 -0.0869 -1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4329 0.1213 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7787 1.1708 -2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3892 1.5055 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2757 0.5805 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 -0.5911 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 -1.3615 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 -0.5735 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -1.4386 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -2.6425 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -2.2560 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -1.4808 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -0.2963 0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -2.0880 1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -1.4918 2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -1.0335 0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2599 -2.2994 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -3.2619 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -0.4810 1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 0.7886 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 1.5763 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 1.1974 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 0.0484 2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 0.2482 2.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0151 0.5445 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1828 -0.5857 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2928 -0.3802 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6169 -0.2422 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7580 -0.0422 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6082 1.2022 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 1.2364 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7238 2.4715 -2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1231 1.2058 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3601 0.0866 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6395 -0.8731 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2088 0.8147 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5928 -0.2589 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3488 0.5403 3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2749 1.9150 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4894 1.9288 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5624 2.4490 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8596 2.0736 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5433 1.9388 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8063 0.7766 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2706 -0.8959 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0155 -0.4502 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9611 -0.8662 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3458 0.1983 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3708 2.1250 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0053 1.0588 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1525 2.4470 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3997 1.9839 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 0.2209 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 1.1785 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 -1.3626 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.2301 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 -2.2279 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 -1.7584 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 0.3119 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 -0.2155 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -1.8301 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.8685 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -3.3299 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -3.1902 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6612 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -3.1856 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 -0.6135 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -2.1684 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -0.3148 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -2.6917 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -2.0769 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -2.9391 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 2.0917 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 1.4373 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.1751 3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 -0.8597 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 0.9900 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -0.7201 3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9509 0.5649 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 1.5380 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 -0.8250 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4024 -1.5000 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1148 0.4152 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3694 -1.3312 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6133 0.6241 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8563 -1.1399 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6687 0.1403 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9912 -0.9280 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5986 2.1200 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7342 1.1989 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7373 0.3644 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7276 2.5129 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5401 2.5199 -3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7724 3.3505 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0050 1.8455 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3099 0.1404 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9334 1.5947 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 21 24 1 0 24 25 1 0 25 26 2 0 25 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 35 36 1 0 36 37 1 0 36 38 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 20 72 1 0 20 73 1 0 21 74 1 6 22 75 1 0 22 76 1 0 23 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 M END