HMDB0040426 RDKit 3D Isopropyl phenylacetate 27 27 0 0 0 0 0 0 0 0999 V2000 3.9551 0.1655 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 -0.0938 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 0.6921 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 0.1209 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -0.8253 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 -1.9734 0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -0.4389 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -0.2213 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -1.2378 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 -1.0010 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 0.3114 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 1.3410 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 1.0771 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -0.6275 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 1.1639 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 0.1642 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -1.1614 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 1.7742 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 0.5376 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 0.2828 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -1.2718 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 0.4679 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -2.2660 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -1.7979 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 0.5284 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 2.3783 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 1.9106 0.9026 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 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 7 21 1 0 7 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 M END