HMDB0101281 RDKit 3D TG(i-15:0/a-13:0/a-13:0)[rac] 134133 0 0 0 0 0 0 0 0999 V2000 -7.4966 -0.6151 -6.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -0.9275 -5.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 -1.5880 -4.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 -1.8438 -3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0513 -0.6535 -3.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2777 -1.2054 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1008 -2.4754 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3176 -3.0177 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 -3.3677 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 -4.3936 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -4.6391 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 -5.6867 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -6.0375 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -7.0629 0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -5.2598 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -5.5420 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -4.3530 0.4293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6512 -4.6520 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -3.6463 1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -2.5262 2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 -2.3461 2.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -1.4971 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 -0.5902 3.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 0.4262 3.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 1.2810 4.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 2.2700 5.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 3.2897 4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 4.2042 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 5.1834 2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 4.5256 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 3.7483 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 4.7093 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 3.9093 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 2.8558 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 4.8229 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -3.1889 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 -2.2565 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 -2.5275 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -1.0732 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -0.0305 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.6857 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -0.0303 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 1.0634 -2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 0.5271 -3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -0.5488 -3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 -0.0951 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 1.0308 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 1.3850 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 0.6180 -3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 1.6905 -3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2150 -1.3393 -6.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8384 0.4120 -6.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4420 -0.8011 -7.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 -0.0560 -5.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 -1.7175 -6.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 -2.5518 -4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 -2.5530 -4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -0.9045 -4.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 -2.3004 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 0.2620 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9840 -0.2994 -4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8543 -0.4235 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3287 -1.3183 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1199 -2.1388 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7616 -3.2080 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0047 -3.8875 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8739 -2.2404 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3786 -3.7271 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 -2.4562 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6926 -5.3875 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -4.0196 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 -3.7324 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 -5.0758 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -6.5980 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -5.2943 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -5.5569 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -6.4697 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -4.3742 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -5.5269 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -5.0337 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -0.8777 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -1.9565 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -0.1302 3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -1.2044 4.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 1.1138 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -0.0949 3.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 1.7214 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 0.5692 5.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 2.7354 6.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 1.6956 5.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.9377 4.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 2.8682 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 3.5786 3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 4.8216 4.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 5.7164 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 5.9878 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 5.3478 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 3.9329 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 2.9557 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 3.3931 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 5.1046 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 5.4783 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 3.4571 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 2.5015 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 3.2844 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 1.9718 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 5.3935 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 4.2286 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 5.5439 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -1.3679 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -0.5998 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 0.7227 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -0.5204 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 1.5905 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 1.2210 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 -0.5280 -2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -0.6698 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 1.8060 -3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 1.5344 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 1.3397 -4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.1421 -4.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -1.3970 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -0.9516 -4.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -0.9651 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 0.1255 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 1.8971 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 2.2711 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 1.5982 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 0.5420 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0216 0.3051 -4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -0.2443 -3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 2.6117 -3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 1.3074 -4.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3288 2.0081 -4.9723 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 3 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 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 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 17 36 1 0 36 37 1 0 37 38 2 0 37 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 47 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 16 76 1 0 16 77 1 0 17 78 1 6 18 79 1 0 18 80 1 0 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 24 85 1 0 24 86 1 0 25 87 1 0 25 88 1 0 26 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 34104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 35109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 48127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 M END