HMDB0061506 RDKit 3D PE(DiMe(9,3)/MonoMe(9,5)) 126127 0 0 0 0 0 0 0 0999 V2000 12.0592 -4.5062 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3169 -3.4981 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9025 -2.1247 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7188 -1.8523 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2837 -0.4829 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5003 0.4970 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8643 0.9356 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9160 1.8195 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9013 2.5328 -2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9854 1.8781 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7372 2.7184 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 2.0371 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 0.6799 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9051 0.8176 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 1.5764 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 1.7006 2.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 0.3627 2.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 -0.4583 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 0.1972 2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 1.2810 2.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -0.3813 1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 0.2358 1.3937 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7271 -0.6290 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 0.0026 2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -0.5517 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -1.6205 3.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 0.0985 2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 1.0797 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 0.3997 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -0.5670 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6559 -0.0986 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5533 0.6143 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0422 0.0310 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9121 -1.1607 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2634 -1.0087 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3518 -0.6804 1.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4081 -0.6057 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7665 -0.2591 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1696 1.1582 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1739 1.6215 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0389 -0.8936 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8872 -0.9601 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6607 -1.1520 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8939 -1.5424 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 0.5812 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 1.4536 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 1.8101 -2.1350 P 0 0 0 0 0 5 0 0 0 0 0 0 1.3221 1.8462 -3.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 3.3571 -2.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 0.6995 -2.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -0.1190 -3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 -1.1125 -4.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 -1.9707 -5.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 1.0890 0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0818 -4.0959 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1207 -5.4757 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -4.6429 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2514 -3.5164 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3756 -3.7376 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9353 -2.0426 -0.9059 H 0 0 0 0 0 0 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78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 22 86 1 1 23 87 1 0 23 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 40111 1 0 42112 1 0 42113 1 0 42114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 49120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 53125 1 0 53126 1 0 M END