HMDB0297965 RDKit 3D DG(LTE4/0:0/a-21:0) 140139 0 0 0 0 0 0 0 0999 V2000 14.6820 2.9765 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5868 2.6163 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9894 1.3373 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1867 0.2118 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6022 -1.0304 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5667 -1.4432 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9431 -2.6139 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2136 -3.6322 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2802 -4.1513 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0674 -3.7869 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3429 -2.7482 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -2.4666 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3533 -1.4161 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 -1.1380 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 -0.1184 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0539 -1.0068 -1.8501 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -2.1018 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -2.8624 -1.6757 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5280 -3.6896 -2.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.0721 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -2.1986 -3.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -1.2574 -1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 -0.5091 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 -1.3682 -1.7361 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0942 -2.1365 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -2.3086 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -1.5774 0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -0.6919 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -0.6093 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 0.0625 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 0.9215 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 1.9673 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 2.8364 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 2.1830 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8394 1.5077 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1488 2.3878 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 3.5686 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2861 3.7287 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4589 3.0921 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4861 1.6041 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5156 1.1164 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5833 -0.3447 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7945 -1.0935 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4352 -1.0497 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6260 -2.0293 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2618 -1.9553 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4298 -2.9339 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7643 -0.5660 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7872 -0.0680 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 0.8440 0.0572 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6468 0.1131 0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 1.7500 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 1.1176 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 2.1974 2.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8139 2.9813 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0726 2.7999 0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4689 4.0590 2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7344 4.0817 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4595 2.4613 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6733 2.6565 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5969 2.4846 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4894 3.4093 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2072 1.0612 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9710 1.4831 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9467 0.4254 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2096 0.0557 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4838 -0.6900 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0412 -1.7795 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2712 -0.7533 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2058 -2.8079 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2120 -3.4792 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5401 -4.5956 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6194 -4.9922 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4621 -4.3112 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7838 -2.1279 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5855 -3.0427 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8359 -0.8488 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -1.7774 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 0.4648 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -2.8569 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -1.5681 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -3.6149 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -4.5186 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -3.2356 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 0.1496 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 0.1438 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 -0.6944 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -1.5181 -3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -2.9760 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -2.9028 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 0.7005 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -0.6644 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 1.3710 3.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 0.2487 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 2.6762 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 1.5402 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 3.2300 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 3.7576 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 2.9439 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0713 1.4217 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0340 0.8017 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 0.8054 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0923 2.7424 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4139 1.7352 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2940 4.3580 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9361 4.1094 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3980 3.5363 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5530 4.8655 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6413 3.4518 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3767 3.4394 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2731 1.1948 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5340 1.1501 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6805 1.5912 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4579 1.6147 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6733 -0.8237 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3404 -0.5403 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5727 -0.8624 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5653 -2.1924 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9465 -0.0612 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7434 -1.2344 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3004 -1.8545 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1886 -3.0428 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5271 -2.2453 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1807 -2.6267 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8501 -3.0692 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0091 -3.9010 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2836 -0.6108 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9463 0.1512 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4492 0.8701 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9316 -0.8078 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7623 0.1874 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.4455 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 0.6661 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 2.4701 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 2.4156 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8669 0.3447 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 0.5601 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3854 1.7414 3.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 2.8926 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9988 4.7157 2.0520 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 15 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 15 79 1 6 17 80 1 0 17 81 1 0 18 82 1 1 19 83 1 0 19 84 1 0 23 85 1 0 23 86 1 0 24 87 1 6 25 88 1 0 26 89 1 0 26 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 47124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 50132 1 6 51133 1 0 52134 1 0 52135 1 0 53136 1 0 53137 1 0 54138 1 0 54139 1 0 57140 1 0 M END