HMDB0116053 RDKit 3D CDP-DG(18:2(9Z,11Z)/i-13:0) 138139 0 0 0 0 0 0 0 0999 V2000 7.7246 4.9751 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 3.7413 -2.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 3.9071 -4.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 2.7669 -4.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 2.4256 -4.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 2.3477 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 3.5905 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 3.9528 -2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 3.1367 -2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 3.4827 -2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 4.7135 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 4.7429 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 4.1604 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 2.7117 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 1.9371 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 0.4957 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -0.3074 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -0.3622 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 0.3622 -1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.3506 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -1.5076 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -2.6428 0.8911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5379 -3.8774 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -4.1375 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -5.4829 -1.4248 P 0 0 0 0 0 5 0 0 0 0 0 0 1.6314 -6.7289 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -5.4757 -1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -5.6333 -3.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -6.3745 -3.9315 P 0 0 0 0 0 5 0 0 0 0 0 0 0.7848 -7.0423 -5.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -7.5442 -2.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -5.2406 -4.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -3.9436 -4.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -2.9905 -4.8504 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0280 -1.6738 -4.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.0105 -5.4661 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7568 0.3453 -5.8392 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.6268 -6.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.9176 -7.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 2.9392 -6.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 4.3025 -6.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 2.6445 -5.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 1.3619 -5.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 1.0809 -4.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -1.8569 -6.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 -1.9201 -6.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 -3.2164 -6.2700 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9002 -3.6477 -7.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -2.2659 2.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -2.1662 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 -2.4311 2.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -1.8253 4.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -1.6351 5.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -0.5297 4.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -0.3730 5.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 0.7145 5.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 0.9183 6.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -0.1749 6.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -0.8496 5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -1.6010 4.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -2.2459 3.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -1.1875 2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 -3.2320 4.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 5.7317 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3766 5.4109 -3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 4.6708 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8290 2.9364 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 3.3673 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5524 4.0105 -5.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0961 4.8988 -4.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 2.7753 -6.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4768 1.8070 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 3.0306 -5.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 1.3702 -5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 1.6950 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 1.7191 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 4.3127 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 4.8994 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 2.1620 -3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 2.7678 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 5.2975 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 5.4703 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 5.8125 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 4.2128 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 4.7009 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 4.5043 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 2.5617 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 2.2581 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 2.3584 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 2.1157 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 0.0541 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 0.3482 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 0.0563 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -1.3556 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -1.7757 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -0.6000 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 -2.8336 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -4.7414 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.7006 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 -6.1950 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -7.4199 -2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -3.9185 -5.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -3.6607 -3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -3.0605 -4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -1.0116 -4.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -0.1784 -7.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 2.1898 -7.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 4.6861 -7.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 4.9129 -5.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -1.4832 -7.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 -1.6803 -5.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 -3.9827 -6.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -3.3289 -8.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -2.5985 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -0.8842 4.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -2.5911 5.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -1.3478 6.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -0.7864 3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 0.4224 4.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -0.1086 6.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -1.3493 5.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 0.7336 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 1.7170 5.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 1.7685 5.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 1.4132 7.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.9544 7.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 0.2210 7.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 -0.0232 5.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -1.4678 6.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -2.4459 4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -1.0612 3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -2.7890 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3284 -1.3962 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7623 -0.2033 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -1.2204 3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 -3.9061 3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 -3.8333 4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 -2.6879 4.8389 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 2 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 2 0 29 31 1 0 29 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 2 0 39 40 1 0 40 41 1 0 40 42 2 0 42 43 1 0 43 44 2 0 36 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 22 49 1 0 49 50 1 0 50 51 2 0 50 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 61 63 1 0 47 34 1 0 43 37 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 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 21 95 1 0 21 96 1 0 22 97 1 1 23 98 1 0 23 99 1 0 27100 1 0 31101 1 0 33102 1 0 33103 1 0 34104 1 1 36105 1 1 38106 1 0 39107 1 0 41108 1 0 41109 1 0 45110 1 0 46111 1 0 47112 1 1 48113 1 0 52114 1 0 52115 1 0 53116 1 0 53117 1 0 54118 1 0 54119 1 0 55120 1 0 55121 1 0 56122 1 0 56123 1 0 57124 1 0 57125 1 0 58126 1 0 58127 1 0 59128 1 0 59129 1 0 60130 1 0 60131 1 0 61132 1 0 62133 1 0 62134 1 0 62135 1 0 63136 1 0 63137 1 0 63138 1 0 M END