HMDB0286242 RDKit 3D PC(LTE4/18:0) 153152 0 0 0 0 0 0 0 0999 V2000 -0.6779 6.6526 5.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 5.7323 4.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 4.4071 4.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 3.4229 3.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 3.0831 3.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 2.0922 3.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 2.1788 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1464 3.2196 1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 4.4178 2.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 5.6716 2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 5.8033 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 5.9410 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 5.0190 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0552 5.4459 -2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 4.6347 -3.7260 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2655 3.8441 -3.7618 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 4.5066 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 4.1350 -2.5240 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6558 4.6878 -3.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 2.7307 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 2.2151 -3.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 1.8181 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 0.4647 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -0.3768 -0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 -1.1800 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -0.6141 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 -1.8621 0.2814 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.3342 -1.3190 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 -2.4756 -1.2440 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4303 -3.0324 1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -2.7043 2.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -3.6953 3.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -3.3896 4.9698 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.4541 -2.2189 5.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -3.0610 5.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -4.4938 5.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 0.0953 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -0.5915 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -1.7777 1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -0.1308 2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 0.2470 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -0.9499 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 -0.8327 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 -2.0429 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -3.3658 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 -4.3521 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -5.7485 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -6.7143 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0398 -6.8799 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -5.6599 -2.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -5.2301 -3.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -3.9464 -4.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 -4.0221 -5.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -2.6718 -6.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -1.5771 -5.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8965 -0.2695 -6.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 3.6053 -3.9433 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2130 4.2783 -3.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 2.9552 -5.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 1.9143 -5.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 0.7691 -4.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 -0.0176 -4.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 0.2939 -5.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -1.1134 -3.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 7.0639 6.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 6.1074 6.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 7.5090 5.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 6.2009 3.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 5.5803 4.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 3.9375 5.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 4.5692 4.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 3.8003 2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 2.4741 3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 2.7003 5.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 4.0366 3.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 1.1498 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 1.2386 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 2.7168 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2795 3.4521 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 4.3172 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 6.4125 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0877 7.1196 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 6.9782 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 3.9526 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 6.5412 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 5.3027 -4.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 5.6021 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 4.0395 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 4.6412 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 4.4998 -3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 5.7275 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.0799 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 0.5294 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -1.3017 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.5359 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 -2.1483 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 -2.8098 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -1.6939 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -4.6971 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -3.7144 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -2.3791 6.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -1.3257 5.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -1.9730 4.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 -3.6880 4.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -1.9814 5.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -3.3434 6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 -4.1335 6.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -5.0071 5.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -5.2168 6.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -0.9256 3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 0.7461 3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 0.4314 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 1.1430 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -0.8879 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -1.8792 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 0.0589 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -0.9096 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -1.8395 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 -1.9475 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9025 -3.6644 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -3.4495 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -4.2547 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 -3.9716 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 -5.7352 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -6.1541 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -7.7372 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -6.6255 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0735 -7.1632 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -7.7053 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 -4.8353 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 -6.0635 -3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -5.1990 -2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -6.0156 -4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -3.1141 -3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -3.6576 -4.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -4.8141 -6.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4574 -4.2990 -5.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -2.7803 -7.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -2.3631 -6.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 -1.7608 -5.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -1.3803 -4.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -0.3236 -6.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8983 0.0698 -6.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.5688 -5.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 2.8794 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 4.8801 -4.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 3.7357 -6.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 2.5046 -5.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8350 2.4414 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 1.5785 -6.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 0.0102 -4.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1013 1.0688 -3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3029 -1.6924 -3.6367 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 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 24 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 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 15 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 15 86 1 6 17 87 1 0 17 88 1 0 18 89 1 1 19 90 1 0 19 91 1 0 23 92 1 0 23 93 1 0 24 94 1 6 25 95 1 0 25 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 34101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 36109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 52134 1 0 52135 1 0 53136 1 0 53137 1 0 54138 1 0 54139 1 0 55140 1 0 55141 1 0 56142 1 0 56143 1 0 56144 1 0 57145 1 1 58146 1 0 59147 1 0 59148 1 0 60149 1 0 60150 1 0 61151 1 0 61152 1 0 64153 1 0 M CHG 2 29 -1 33 1 M END