HMDB0068011 RDKit 3D TG(i-22:0/i-18:0/i-15:0) 176175 0 0 0 0 0 0 0 0999 V2000 -8.6703 0.4881 2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5205 0.2269 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5309 1.5334 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2444 -0.5508 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 -0.7579 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9552 -1.5254 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -1.6959 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 -2.4388 -2.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 -1.7403 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 -0.3698 -3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -0.4919 -4.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 -1.2982 -5.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -0.7470 -5.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 0.5947 -5.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.2214 -5.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 0.3471 -6.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 0.8949 -6.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 1.2536 -5.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 1.7144 -5.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 0.6929 -6.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -0.4652 -5.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -1.2829 -4.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -1.8447 -5.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -1.4699 -3.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 -2.1986 -2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -2.1655 -1.4153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1273 -0.8132 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 -0.6506 0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 -0.8174 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -1.2735 1.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -0.4508 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 -0.8547 3.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 -2.2771 4.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -3.2348 3.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.0447 4.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -3.1270 5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 -3.0631 6.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -1.8941 6.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -0.6604 7.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 0.4721 7.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 1.0585 6.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 1.8046 5.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 1.0018 4.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 2.3134 4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -2.7018 -0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -3.7863 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -4.5856 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -3.9898 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -3.8757 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -4.1222 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -3.1924 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.7830 2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -0.8402 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 0.5208 2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 1.5435 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 2.0147 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 2.7670 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 2.4106 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 2.0335 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 1.8428 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 3.0574 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 4.2783 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 4.0660 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 5.4275 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7618 1.5861 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5019 -0.0802 3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7128 0.1562 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3668 -0.3799 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5079 1.9082 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1010 2.3092 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9987 1.4128 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 0.0678 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2630 -1.5123 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0821 -1.3561 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2256 0.2219 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -2.5281 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -0.9480 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1477 -0.7049 -2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9011 -2.3126 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -3.4048 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.7327 -3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -2.3882 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -1.5902 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 0.0234 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 0.3007 -2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 0.5287 -5.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 -0.9453 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -2.3722 -5.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -1.3668 -6.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -0.6994 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -1.4474 -5.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 0.5195 -7.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 1.2922 -5.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 2.1607 -6.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 1.4584 -4.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -0.6625 -6.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.1420 -7.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 1.8722 -7.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.1707 -7.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 2.1426 -5.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 0.4674 -4.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 2.6298 -6.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 2.0842 -4.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 0.3979 -7.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5726 1.2675 -6.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -0.1772 -4.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6419 -1.1135 -5.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -3.2413 -3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -1.8013 -3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -2.9142 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -0.0542 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.4292 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5515 -0.8276 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 0.6926 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -0.3248 4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -0.3447 4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -2.3752 5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -2.7272 3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -3.5196 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -4.2464 4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -3.9483 4.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 -2.1394 4.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 -4.1137 6.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -2.3718 6.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -4.0138 6.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -3.2443 7.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -2.1263 7.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -1.7309 5.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -0.3670 6.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -0.9875 8.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.1810 8.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 1.2957 7.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 0.2662 5.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 1.7212 6.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 2.7430 5.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 1.2259 5.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -0.0373 4.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 1.3529 3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 2.1720 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.7040 4.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 3.3905 4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -5.0234 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 -3.3218 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -2.9749 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 -4.7503 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -5.1969 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -3.9763 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -3.1688 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -3.5457 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -1.6929 3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -1.4444 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -1.2752 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.8299 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 0.7384 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 0.3122 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 1.2633 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 2.4682 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.1862 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 2.7126 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 3.1626 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 3.8169 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 1.5936 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 3.2439 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 0.9436 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 2.5824 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 1.0082 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 1.5466 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 3.2617 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 2.8100 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 4.6082 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 3.9097 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 4.9204 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 3.1150 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 5.6592 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 5.2061 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 6.3146 -0.9241 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 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 2 0 29 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 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 26 45 1 0 45 46 1 0 46 47 2 0 46 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 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 25108 1 0 25109 1 0 26110 1 6 27111 1 0 27112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 43136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END