HMDB0061502 RDKit 3D PE(DiMe(9,3)/DiMe(9,5)) 129130 0 0 0 0 0 0 0 0999 V2000 15.1206 0.2368 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2892 -1.2160 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6486 -2.1038 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2014 -2.0754 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3615 -0.8791 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9498 -1.5183 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1540 -1.6256 0.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0315 -2.2632 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0348 -2.4424 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 -1.2545 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -0.9815 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 -1.2223 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.4918 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 0.9391 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 2.0159 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 2.2922 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 1.4232 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 0.2106 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 1.7376 -0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 1.1329 -0.3726 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7887 1.1309 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 0.7653 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -0.4681 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -1.3593 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 -0.8370 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 0.0733 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 1.4588 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 2.2719 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8824 1.9509 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5216 0.7842 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3178 -0.6102 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5659 -1.2146 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0103 -1.3681 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9117 -1.3803 1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1218 -1.5229 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3637 -1.5939 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5778 -3.0263 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6326 -3.9904 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0009 -1.6142 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1222 -1.7725 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6450 -1.5113 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0461 -1.5102 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 2.2796 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 2.7192 1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 4.1016 2.1976 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.3135 3.8799 3.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 4.7049 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 5.2970 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 5.0462 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 5.5446 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 6.9626 -0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0971 -2.5812 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 -3.3591 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3686 -2.0982 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8465 -2.1966 -2.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5666 0.8088 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7155 0.4125 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1960 0.6390 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3668 -1.5389 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8678 -1.3729 2.1609 H 0 0 0 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1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 20 83 1 1 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 38108 1 0 40109 1 0 40110 1 0 40111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 47117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 51123 1 0 53124 1 0 53125 1 0 53126 1 0 55127 1 0 55128 1 0 55129 1 0 M END