HMDB0009996 RDKit 3D PIP(18:3(9Z,12Z,15Z)/18:0) 145145 0 0 0 0 0 0 0 0999 V2000 -0.8904 -3.4899 -4.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -2.5308 -5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -1.4179 -4.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -1.1128 -3.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -1.8772 -2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -1.0597 -3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 -0.8983 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -1.4844 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -0.6846 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6796 0.5744 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 1.6608 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8137 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 3.8893 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 3.7188 -2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 3.8185 -2.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 2.9440 -2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 3.3374 -3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 2.6032 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 1.5525 -3.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 2.9831 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 2.4030 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.0208 -0.5234 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3597 0.6732 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 0.7307 -1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 0.3553 -0.5425 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.7652 -0.8468 0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4834 1.6498 0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8269 0.0688 -1.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8525 1.1818 -2.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1219 0.9366 -4.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 0.2574 -3.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7738 2.3116 -4.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 2.2440 -5.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9543 3.2453 -4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7870 4.1217 -3.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2666 2.5241 -4.2623 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5777 1.6559 -5.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9906 2.0471 -6.1142 P 0 0 0 0 0 5 0 0 0 0 0 0 -12.1618 2.1718 -5.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7589 3.4498 -7.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2944 0.7764 -7.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2155 1.7567 -2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1917 0.7477 -3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 0.9829 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 0.0563 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -0.7124 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 -0.0445 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -1.1134 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -2.4724 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -2.6835 2.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -2.5454 3.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 -3.5533 3.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -3.2841 5.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -4.2465 5.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -4.2010 6.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -3.0977 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -1.6945 6.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 -0.7621 6.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 0.6632 6.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 1.2391 8.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 0.8205 8.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 1.6590 9.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 1.2217 9.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -3.1033 -5.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -3.5357 -3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -4.4989 -5.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -2.0765 -6.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -3.0557 -5.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -0.8090 -4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -0.2630 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -2.3617 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 -2.7254 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -0.5394 -4.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -0.2888 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -2.2061 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -2.2708 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -1.3698 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 0.8379 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 2.1248 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 1.3574 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 3.1862 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 2.3643 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 4.8899 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 4.0203 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 4.5314 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 2.7790 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 3.7974 -4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 4.9027 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 3.0654 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 1.9042 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 4.4329 -3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 3.0926 -4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 2.4543 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 3.0544 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 0.2372 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 1.4118 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 -0.3681 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3248 1.5829 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2390 1.9965 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6983 0.3300 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 -0.3552 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9571 2.6938 -3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 2.7746 -5.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 3.8671 -5.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3915 4.8836 -3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0426 3.2946 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2889 3.1480 -7.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5830 0.8032 -7.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5454 2.4321 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8934 0.1891 -3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 0.9521 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -0.1289 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -1.0446 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -1.0193 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -3.2834 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -2.5365 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -3.6933 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -1.9706 2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -2.8013 4.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -1.4994 3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -3.4151 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -4.5602 3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -2.2362 5.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -3.4951 5.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -5.2804 4.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -4.1049 4.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -4.3507 7.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -5.1793 6.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 -3.2978 7.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -3.0966 5.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -1.6297 7.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -1.3904 5.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 -1.1313 7.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -0.9188 5.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 1.0904 5.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 1.1841 7.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 1.0862 9.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 2.3715 7.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -0.2269 8.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 0.9231 7.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 2.7260 9.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 1.4250 10.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.6080 10.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 2.1254 9.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 0.6740 8.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 41 1 0 36 42 1 0 42 43 1 0 22 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 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 42 29 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 21 93 1 0 21 94 1 0 22 95 1 6 23 96 1 0 23 97 1 0 27 98 1 0 29 99 1 1 30100 1 0 31101 1 0 32102 1 0 33103 1 0 34104 1 0 35105 1 0 36106 1 1 40107 1 0 41108 1 0 42109 1 0 43110 1 0 47111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 49116 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 55127 1 0 55128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 58133 1 0 58134 1 0 59135 1 0 59136 1 0 60137 1 0 60138 1 0 61139 1 0 61140 1 0 62141 1 0 62142 1 0 63143 1 0 63144 1 0 63145 1 0 M END