HMDB0015685 RDKit 3D Azidocillin 43 45 0 0 0 0 0 0 0 0999 V2000 2.5974 2.2879 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 0.8364 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 0.1927 -2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.0597 -1.1030 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -1.0639 0.3354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7191 -1.1097 1.4724 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4980 -0.3612 1.4174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -0.9783 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -2.1869 2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -0.2795 1.7865 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0655 -1.0719 2.4066 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 -2.2260 2.0235 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.2515 -3.4299 1.8572 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.4726 0.1453 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -0.0095 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 0.4169 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 1.0031 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2131 1.1427 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 0.7255 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -0.3718 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 -0.1026 3.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 -0.0874 0.9961 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 0.4757 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5753 -0.4754 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -0.2441 -0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -1.6999 0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 2.6669 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 2.5746 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 2.8178 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 0.7702 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 0.2178 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -0.8771 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -1.9969 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -2.1533 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 0.6397 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 0.6334 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -0.4621 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 0.2977 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 1.3352 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 1.6049 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 0.8614 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 1.4116 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -1.8104 1.4603 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 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 2 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 23 2 1 0 22 5 1 0 19 14 1 0 1 27 1 0 1 28 1 0 1 29 1 0 3 30 1 0 3 31 1 0 3 32 1 0 5 33 1 6 6 34 1 1 7 35 1 0 10 36 1 1 15 37 1 0 16 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 23 42 1 1 26 43 1 0 M CHG 2 12 1 13 -1 M END