HMDB0015004 RDKit 3D Alprenolol 41 41 0 0 0 0 0 0 0 0999 V2000 5.1055 1.9256 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 1.5377 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 1.2966 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -0.1070 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -1.0217 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -2.3292 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -2.6993 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -1.7574 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -0.4575 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 0.4957 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 0.5003 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 0.2385 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 1.2166 -1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 0.3593 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -0.6005 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 -0.5357 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -0.8658 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 0.8615 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 2.1144 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 2.0848 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 1.3969 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 2.0060 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 1.5529 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -0.6883 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -3.0013 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -3.7187 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 -2.0807 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 1.5119 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.1981 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -0.7467 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 0.7943 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 0.2290 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 1.4149 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.3277 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -1.2383 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 0.0768 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 -1.6003 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 -1.2639 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 1.1768 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 1.6034 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 0.8440 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 9 4 1 0 1 19 1 0 1 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 5 24 1 0 6 25 1 0 7 26 1 0 8 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 15 34 1 0 16 35 1 0 17 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 18 41 1 0 M END