HMDB0071959 RDKit 3D TG(10:0/13:0/19:0) 137136 0 0 0 0 0 0 0 0999 V2000 5.9814 3.3060 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 3.0348 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 1.7580 -2.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 1.4181 -2.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.1521 -3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 0.2840 -4.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 -0.9359 -5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.2612 -6.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -2.5078 -7.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -3.6983 -6.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 -4.1062 -5.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -4.4620 -5.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -4.9238 -4.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 -3.9869 -3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -2.6731 -3.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 -2.9060 -4.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.7082 -5.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -0.7554 -4.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -0.1284 -3.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -0.2415 -1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 0.6203 -3.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 1.2071 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 2.2560 -1.5852 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0902 2.6520 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 1.5245 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 1.5045 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 2.5223 1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 0.3618 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 -0.5485 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 0.1636 2.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 -0.7659 2.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -1.3047 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 -2.2280 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -3.4767 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -4.4559 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -4.0370 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 1.9708 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 2.8329 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 3.8755 -1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 2.6307 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 3.2389 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 3.0397 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 3.5742 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 2.9209 4.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 3.4430 6.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 4.8880 6.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 5.4426 5.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 5.0851 5.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 3.6708 5.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 3.5134 6.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 2.0416 6.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 2.9472 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 2.7291 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 4.3721 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 2.8984 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 3.8873 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 0.9756 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 1.9942 -3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 1.2925 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 2.2909 -3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -0.6667 -2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -0.0497 -3.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 0.5797 -4.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 1.1343 -5.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -0.7685 -6.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -1.7746 -5.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -0.4219 -6.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -1.4204 -5.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -2.2270 -7.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.6254 -7.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -3.5919 -5.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -4.5688 -6.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -3.2510 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -4.9368 -4.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -3.6203 -6.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -5.3164 -6.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 -5.8326 -3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -5.3299 -4.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -3.6933 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -4.4037 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -2.1674 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -2.1264 -4.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -3.5992 -3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -3.4776 -5.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -1.1282 -5.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -2.0454 -5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 0.0197 -4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -1.3309 -3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 0.4682 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 1.6925 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 3.2211 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 2.8500 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 3.5324 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 0.6586 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -0.2462 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -1.3375 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -1.0443 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 0.5783 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 0.9666 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -0.1853 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 -1.5902 3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -0.4272 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -1.7513 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -2.5375 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -1.6879 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -3.9978 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -3.2863 3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -5.3446 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -4.9215 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -4.9557 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -3.8553 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -3.2753 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 1.5891 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 3.1819 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 2.8387 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1905 4.3450 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4479 3.4706 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 1.9386 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 4.6824 3.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 3.2859 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 3.0193 4.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 1.8372 4.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 3.3230 6.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 2.7919 6.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 5.4535 5.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 5.1366 7.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 5.2503 4.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 6.5874 5.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 5.6522 5.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 5.5313 6.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 3.0967 6.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 3.2375 4.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 3.8626 7.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 4.1196 5.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 1.7607 4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 1.3892 6.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 1.8217 6.6231 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 23 37 1 0 37 38 1 0 38 39 2 0 38 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 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 0 22 90 1 0 23 91 1 6 24 92 1 0 24 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 36112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END