HMDB0045723 RDKit 3D TG(20:0/18:1(11Z)/18:3(6Z,9Z,12Z)) 171170 0 0 0 0 0 0 0 0999 V2000 -3.3882 -5.6814 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 -6.5582 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -5.7728 3.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 -4.9290 4.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -5.7743 5.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -4.9680 5.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -4.9440 5.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -5.6975 4.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -4.7753 3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -4.7631 3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -5.7631 3.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -5.4404 4.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -4.3268 5.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -2.9477 4.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 -2.3411 6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.9527 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 0.1233 5.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 0.0175 4.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -0.0325 3.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -0.0328 3.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 -0.1765 1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -0.1233 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.4027 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -1.7078 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -2.0461 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -1.1824 -2.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.3448 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 -3.4571 -3.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -3.4673 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -4.5580 -4.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 -5.0227 -3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -4.2303 -2.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.9678 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -2.2924 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -1.8882 -2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 -1.2878 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -0.1147 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 0.4741 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 1.0900 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 0.3039 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8353 1.0644 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 2.3708 -2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 2.3378 -3.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 3.8159 -4.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 3.9561 -5.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 1.1561 1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.2975 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 0.2297 1.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 2.5086 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 3.7286 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 4.8037 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 6.0990 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 7.0055 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 8.3390 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 8.5022 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 8.3581 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 8.4486 -3.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 8.4350 -3.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 7.5827 -4.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 6.3434 -5.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 5.1777 -4.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 3.8265 -4.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 3.5356 -6.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 3.7026 -6.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 2.8133 -6.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -5.5720 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -6.1270 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -4.6730 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -7.1611 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -7.2822 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -6.4761 4.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4784 -5.1211 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -4.4119 5.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -4.1581 3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -6.3602 4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 -6.4938 5.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -4.3598 6.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -4.3192 6.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -6.4218 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -6.2738 3.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 -3.9904 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 -3.9979 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5312 -6.3492 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -6.6359 4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 -6.3452 5.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -4.3521 5.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -2.8355 4.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.3829 4.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -3.0036 6.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -2.3807 6.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -0.6792 7.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -0.8922 5.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 1.1195 5.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 0.2020 6.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -1.1281 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 0.7157 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -0.9001 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 0.2854 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -0.3161 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -4.1453 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -3.4513 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -2.5730 -4.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -4.3290 -4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 -3.4413 -5.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -2.4385 -4.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -5.5053 -4.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -4.4952 -5.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -5.9841 -3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -5.4925 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -4.8678 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -4.0762 -3.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -3.2192 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -2.2525 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 -2.8560 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 -1.3359 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -1.2034 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 -2.7914 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -2.0713 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -0.9440 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 0.6811 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -0.4893 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -0.3229 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 1.2191 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 2.1031 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3128 1.4568 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 0.1502 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8194 -0.6805 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3303 1.2211 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4914 0.4145 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 3.0653 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4982 2.9455 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 1.8700 -4.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 1.8697 -3.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 4.3423 -3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 4.1708 -4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 3.1559 -5.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 4.9118 -5.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 4.0238 -6.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 2.2837 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 2.7306 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 4.0609 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 3.5260 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 5.0523 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 4.4515 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 5.7526 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 6.5396 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 7.1516 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 6.4926 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 8.7317 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 9.0960 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 7.7731 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 9.4947 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 9.3088 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 7.4975 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 7.6383 -4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 9.4454 -3.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 9.3161 -3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 7.7281 -4.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 6.3090 -5.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 6.3047 -6.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 5.2225 -3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 5.2771 -4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 3.6014 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 3.0875 -4.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 4.1426 -7.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 2.4500 -6.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 4.7627 -6.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 3.3351 -7.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 2.0370 -5.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 2.2921 -6.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 3.4110 -5.3744 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 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 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 22 46 1 0 46 47 1 0 47 48 2 0 47 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 2 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 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 0 23 98 1 0 23 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 65171 1 0 M END