HMDB0072207 RDKit 3D TG(10:0/i-19:0/14:0) 140139 0 0 0 0 0 0 0 0999 V2000 -2.8563 -3.4032 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -3.5389 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -2.2807 -2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -1.8003 -2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -2.7943 -3.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -3.1200 -4.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -1.8966 -5.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -1.2289 -5.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -0.0240 -6.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 0.7748 -6.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 1.2643 -5.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 2.1052 -5.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 3.3454 -6.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 4.2141 -5.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 5.2187 -6.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 3.9851 -4.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 4.8080 -4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 4.2636 -2.9135 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3674 5.1300 -2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 4.7019 -1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 5.4571 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 6.4150 -1.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 5.1319 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 3.8416 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5129 3.5729 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 3.4832 2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 2.3617 2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 2.2362 3.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 1.2203 3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -0.1818 3.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 -0.4822 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 4.1912 -1.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 3.0317 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 1.9523 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 3.0216 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 3.0518 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 3.0507 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 1.9977 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 0.6028 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.0982 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 -1.4915 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -2.3403 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -2.6118 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -3.3340 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -3.6630 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -2.4538 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -2.7947 4.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.7021 3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 -3.9217 5.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -4.8159 5.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -4.9322 6.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -4.2887 4.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -2.6920 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -3.1634 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -4.4065 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 -3.7471 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 -4.4106 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -1.4937 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -2.4649 -4.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -1.4765 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -0.8919 -3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -3.7409 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -2.4643 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -3.8285 -5.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -3.5808 -5.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -1.1685 -5.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 -2.2665 -6.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -1.0053 -4.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -1.9452 -6.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -0.4090 -7.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 0.6419 -6.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 1.6405 -7.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 0.1992 -7.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 1.7000 -4.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 0.3225 -4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 1.5233 -6.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 2.4304 -4.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 3.0742 -7.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 3.9055 -6.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 4.6918 -4.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 5.8718 -4.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 3.2324 -3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 5.2124 -3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 6.1962 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 5.0903 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 5.9574 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 3.0066 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 4.0112 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 4.4320 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 2.6785 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 3.1077 3.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 4.4406 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 2.5967 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 1.4529 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 3.2322 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 2.0333 4.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 1.5296 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 1.2624 4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -0.8278 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.5111 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 0.2802 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 -0.7903 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -1.4361 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 2.1319 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 3.9128 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 2.4339 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 4.1248 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 3.0815 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 4.0933 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.9343 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 2.3483 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 0.0317 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 0.6240 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 0.3858 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -0.1938 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 -1.9914 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -1.3020 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -1.8005 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -3.2692 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -3.2831 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -1.6683 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -4.2610 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -2.7631 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -4.4537 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -4.1334 3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -1.9360 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -1.7460 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 -1.8459 4.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -3.2036 4.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -4.6398 3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -3.2010 3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -4.3393 5.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.9303 5.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 -5.8610 4.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -5.1944 6.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -5.7284 7.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -3.9975 7.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -4.9268 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -4.3461 4.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -3.2455 3.9068 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 2 0 14 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 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 18 32 1 0 32 33 1 0 33 34 2 0 33 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 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 3 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 17 80 1 0 17 81 1 0 18 82 1 6 19 83 1 0 19 84 1 0 23 85 1 0 23 86 1 0 24 87 1 0 24 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 31103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 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