@MOLECULE 2-({[2-(4-chlorophenyl)-2,5-cyclohexadien-1-yl]methyl}sulfanyl)pyrano[4,3-c]pyrazol-3(2h)-one 40 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -3.1494 2.2955 0.3391 Cl 1 UNL1 -0.1113 2 S 1.5755 -2.7035 0.0047 S.3 1 UNL1 0.3501 3 O -4.2986 -0.4698 -0.1113 O.2 1 UNL1 -0.2335 4 O -0.7793 -2.2381 2.1638 O.2 1 UNL1 -0.4429 5 N -0.0634 -2.1161 -0.0525 N.ar 1 UNL1 -0.4592 6 N -0.5288 -1.6078 -1.2496 N.ar 1 UNL1 -0.1647 7 C 2.8924 -0.2642 -0.4987 C.3 1 UNL1 -0.0946 8 C 2.6507 1.1380 0.0010 C.2 1 UNL1 -0.0540 9 C 2.5248 -1.2717 0.6063 C.3 1 UNL1 -0.3819 10 C 4.3213 -0.4769 -0.9064 C.2 1 UNL1 -0.1713 11 C 3.6361 1.9840 0.3189 C.2 1 UNL1 -0.1430 12 C 5.0799 1.6217 0.1953 C.3 1 UNL1 -0.2763 13 C 1.2342 1.5133 0.0993 C.ar 1 UNL1 -0.0143 14 C 5.3045 0.3695 -0.5909 C.2 1 UNL1 -0.1550 15 C 0.6107 1.5777 1.3479 C.ar 1 UNL1 -0.1401 16 C 0.5083 1.7624 -1.0697 C.ar 1 UNL1 -0.1275 17 C -2.1703 -1.3406 0.3638 C.ar 1 UNL1 -0.3682 18 C -0.9959 -1.9376 1.0229 C.ar 1 UNL1 0.5846 19 C -1.7561 -1.1661 -1.0476 C.ar 1 UNL1 0.1012 20 C -0.7538 1.8465 1.4331 C.ar 1 UNL1 -0.1642 21 C -0.8538 2.0400 -0.9983 C.ar 1 UNL1 -0.1633 22 C -1.4539 2.0525 0.2535 C.ar 1 UNL1 0.0180 23 C -2.7184 -0.5685 -1.9316 C.ar 1 UNL1 -0.2401 24 C -3.3992 -0.9835 0.7622 C.ar 1 UNL1 0.2339 25 C -3.9211 -0.2538 -1.4177 C.ar 1 UNL1 0.0874 26 H 2.2402 -0.4194 -1.4057 H 1 UNL1 0.1765 27 H 3.4358 -1.6771 1.0900 H 1 UNL1 0.1761 28 H 1.9666 -0.7729 1.4236 H 1 UNL1 0.1766 29 H 4.4992 -1.3823 -1.4830 H 1 UNL1 0.1492 30 H 3.4361 2.9913 0.6791 H 1 UNL1 0.1506 31 H 5.5191 1.5018 1.2139 H 1 UNL1 0.1616 32 H 5.6419 2.4644 -0.2665 H 1 UNL1 0.1540 33 H 6.3346 0.1940 -0.8913 H 1 UNL1 0.1384 34 H 1.1893 1.4057 2.2553 H 1 UNL1 0.1663 35 H 1.0083 1.7235 -2.0376 H 1 UNL1 0.1666 36 H -1.2487 1.8836 2.4033 H 1 UNL1 0.1760 37 H -1.4266 2.2262 -1.9055 H 1 UNL1 0.1706 38 H -2.4471 -0.3953 -2.9709 H 1 UNL1 0.1939 39 H -3.8624 -1.0387 1.7468 H 1 UNL1 0.1922 40 H -4.7750 0.2046 -1.9063 H 1 UNL1 0.1817 @BOND 1 38 23 1 2 35 16 1 3 23 25 ar 4 23 19 ar 5 40 25 1 6 37 21 1 7 29 10 1 8 25 3 ar 9 26 7 1 10 6 19 ar 11 6 5 ar 12 16 21 ar 13 16 13 ar 14 19 17 1 15 21 22 ar 16 10 14 2 17 10 7 1 18 33 14 1 19 14 12 1 20 7 8 1 21 7 9 1 22 32 12 1 23 3 24 ar 24 5 2 1 25 5 18 ar 26 8 13 1 27 8 11 2 28 2 9 1 29 13 15 ar 30 12 11 1 31 12 31 1 32 22 1 1 33 22 20 ar 34 11 30 1 35 17 24 ar 36 17 18 ar 37 9 27 1 38 9 28 1 39 24 39 1 40 18 4 2 41 15 20 ar 42 15 34 1 43 20 36 1