HMDB0095668 RDKit 3D TG(i-12:0/a-17:0/i-14:0)[rac] 140139 0 0 0 0 0 0 0 0999 V2000 4.6331 6.7590 3.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 7.4711 3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 6.7757 2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 5.3878 3.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 6.6687 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 6.0002 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 5.8483 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 5.0071 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 4.8235 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 4.1651 -3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 3.9348 -4.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 3.3683 -5.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 2.0207 -5.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 1.5828 -3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 0.2129 -3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.2680 -4.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -0.9376 -4.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -1.5612 -5.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -1.4342 -2.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 -2.4680 -2.5722 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0497 -1.8886 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -0.9460 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7507 -0.2305 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 -0.4514 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 0.7848 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 0.9717 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 -0.2756 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -0.1383 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 0.1450 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 0.2746 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 0.5096 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 0.6547 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 0.8699 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -0.3171 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.1362 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.4003 -3.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 -0.0390 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 -3.7254 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 -3.7956 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -3.4187 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -3.0072 -1.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -3.5170 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -3.6320 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -3.7076 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -3.8999 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -5.1263 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -6.4053 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -7.0740 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -7.4058 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -8.1174 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -7.3033 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -8.3678 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 6.8749 4.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 7.1944 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 5.6711 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 7.4930 4.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 8.5182 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 7.3224 3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 5.1599 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 5.4205 4.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 4.7144 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 6.0191 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 7.6923 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 4.9793 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 6.5426 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 6.8879 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 5.4570 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 4.0555 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 5.4710 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 4.2264 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 5.8213 -3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 3.3065 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 4.9508 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 3.1760 -4.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 4.8351 -5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 3.5716 -6.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 4.0671 -5.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 1.9624 -5.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 1.2238 -5.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 1.3110 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 2.3307 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.4946 -4.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -0.1290 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 1.1587 -3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 0.5209 -5.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 -2.8194 -3.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 -1.2881 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7016 -2.6654 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 1.7496 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1235 0.4995 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 1.7805 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 1.3729 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 -0.4425 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -1.1829 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 0.7356 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -1.0752 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 1.1377 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -0.6662 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -0.5568 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.2122 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 1.4190 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.3641 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 1.5581 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -0.1824 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 1.1814 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 1.7429 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -1.2111 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -0.5478 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 0.7699 -3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.2237 -4.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -2.1723 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 -1.8975 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 1.0153 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -0.6790 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -0.3038 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2795 -4.2928 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 -4.4482 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 -2.6651 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -4.4261 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 -4.3965 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -2.6640 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -2.6803 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -4.3916 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -3.8172 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -2.9617 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 -5.2803 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -4.8725 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -7.1609 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -6.2814 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -8.0994 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -6.4804 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -6.5737 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -8.0822 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -9.0894 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 -7.0695 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -6.3911 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -7.9332 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -7.6644 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -8.1077 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -9.4214 -0.6345 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 3 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 23 24 2 0 23 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 35 36 1 0 35 37 1 0 20 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 20 86 1 6 21 87 1 0 21 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 36110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END