HMDB0240552 RDKit 3D Phenylalanine betaine 32 32 0 0 0 0 0 0 0 0999 V2000 -2.4728 -1.1244 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 0.0310 -0.2204 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7867 0.0877 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 1.2376 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -0.0234 -0.5840 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2202 0.2187 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 0.1957 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.9102 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -0.9378 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 0.1902 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 1.3146 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 1.3121 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -1.2228 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.2981 -2.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -2.2943 -0.9136 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8454 -1.8919 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -0.8038 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -1.5725 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 0.6065 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 0.6265 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 -0.9538 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 2.1158 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 1.2778 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.2295 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 0.8679 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 1.2419 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -0.4501 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -1.8135 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -1.8373 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 0.1803 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 2.2147 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 2.1856 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 2 0 13 15 1 0 12 7 1 0 1 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 6 6 26 1 0 6 27 1 0 8 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 12 32 1 0 M CHG 2 2 1 15 -1 M END