@MOLECULE ethyl 5-{[(2r)-1-ethoxy-1,3-dioxo-2-butanyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate 28 32 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 2.6781 0.4264 -0.0735 N.ar 1 UNL1 -0.2261 2 N 3.8578 -0.2474 -0.3388 N.ar 1 UNL1 0.0226 3 C 0.1039 1.1844 0.5086 C.ar 1 UNL1 0.1572 4 C 1.0691 2.2109 0.2255 C.ar 1 UNL1 -0.1316 5 C 2.4585 1.7818 -0.0916 C.ar 1 UNL1 0.2603 6 O -4.6771 1.5438 -0.2524 O.2 1 UNL1 -0.3433 7 N 3.6398 -1.4938 -0.2124 N.ar 1 UNL1 -0.0808 8 O -3.3869 -1.7578 1.2652 O.3 1 UNL1 -0.2939 9 C -2.6111 -0.5929 1.2743 C.3 1 UNL1 -0.0179 10 C -2.3356 -1.7985 2.0938 C.3 1 UNL1 0.5173 11 C -2.6665 0.5358 0.5988 C.3 1 UNL1 -0.3101 12 C -3.7003 0.8752 -0.3956 C.2 1 UNL1 0.5673 13 O -3.5104 0.3884 -1.7168 O.3 1 UNL1 -0.2128 14 C -2.5509 -0.4913 -1.8043 C.1 1 UNL1 0.0599 15 C -1.6658 -1.3257 -1.8130 C.1 1 UNL1 -0.0576 16 S -1.5049 1.8255 0.8727 S.3 1 UNL1 0.3035 17 N 0.3743 -0.1034 0.5279 N.ar 1 UNL1 -0.3793 18 C 0.9238 3.5811 0.1825 C.ar 1 UNL1 0.0074 19 C 1.8009 4.4646 -0.0806 C.ar 1 UNL1 0.0101 20 C 3.0555 4.0678 -0.3659 C.ar 1 UNL1 0.1329 21 C 3.3227 2.8232 -0.3604 C.ar 1 UNL1 -0.1271 22 C 2.3032 -1.7589 0.1342 C.ar 1 UNL1 -0.2152 23 C 1.6397 -0.5247 0.2320 C.ar 1 UNL1 0.2874 24 C 1.9342 -3.1532 0.3445 C.2 1 UNL1 0.6088 25 O 2.3394 -3.9088 1.1713 O.2 1 UNL1 -0.3182 26 O 1.0542 -3.7478 -0.6040 O.3 1 UNL1 -0.2297 27 C 0.1972 -2.9312 -1.1357 C.1 1 UNL1 0.1045 28 C -0.6672 -2.2002 -1.5815 C.1 1 UNL1 -0.0955 @BOND 1 15 14 3 2 15 28 1 3 14 13 1 4 13 12 1 5 28 27 3 6 27 26 1 7 26 24 1 8 12 6 2 9 12 11 1 10 20 21 ar 11 20 19 ar 12 21 5 ar 13 2 7 ar 14 2 1 ar 15 7 22 ar 16 5 1 ar 17 5 4 ar 18 19 18 ar 19 1 23 ar 20 22 23 ar 21 22 24 1 22 18 4 ar 23 4 3 ar 24 23 17 ar 25 24 25 2 26 3 17 ar 27 3 16 1 28 11 16 1 29 11 9 1 30 8 9 1 31 8 10 1 32 9 10 1