@MOLECULE DB07253 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.7287 2.1478 3.1930 Cl 1 noname -0.0808 2 C1 -1.1544 2.0828 2.5902 C.2 1 noname -0.0148 3 C2 -0.6926 3.0864 1.6824 C.2 1 noname 0.0402 4 C3 -0.2827 1.0286 2.9841 C.2 1 noname -0.0285 5 N1 -1.5918 3.8028 0.9511 N.3 1 noname 0.0228 6 C4 0.6737 3.0773 1.2630 C.2 1 noname 0.0363 7 C5 1.0522 0.9947 2.5110 C.2 1 noname -0.0314 8 C6 -2.1319 3.3374 -0.2303 C.2 1 noname 0.0397 9 O1 1.2520 3.8699 0.3411 O.3 1 noname -0.2408 10 C7 1.5287 2.0572 1.6882 C.2 1 noname 0.0316 11 N2 -3.0337 4.1470 -0.8943 N.2 1 noname -0.2312 12 C8 -1.7954 2.0453 -0.7549 C.2 1 noname -0.0238 13 C9 2.5248 3.2198 0.1621 C.3 1 noname 0.1588 14 O2 2.7571 2.2001 1.1545 O.3 1 noname -0.2447 15 C10 -3.6628 3.7846 -2.0610 C.2 1 noname 0.0845 16 C11 -2.4456 1.6797 -1.9447 C.2 1 noname 0.0084 17 N3 -3.3342 2.5387 -2.5398 N.2 1 noname -0.2561 18 N4 -4.5337 4.5880 -2.6868 N.3 1 noname 0.0323 19 C12 -3.8780 5.3616 -3.5627 C.2 1 noname -0.0064 20 C13 -4.5760 6.2826 -4.3351 C.2 1 noname 0.0165 21 C14 -2.4998 5.2432 -3.6987 C.2 1 noname -0.0207 22 C15 -3.8958 7.0851 -5.2436 C.2 1 noname 0.0117 23 C16 -1.8196 6.0457 -4.6073 C.2 1 noname -0.0383 24 S1 -4.7646 8.2313 -6.2050 S 1 noname -0.0317 25 C17 -2.5176 6.9666 -5.3797 C.2 1 noname -0.0073 26 O3 -6.3259 8.0473 -5.9673 O.2 1 noname -0.1967 27 O4 -4.4310 7.9953 -7.7416 O.2 1 noname -0.1967 28 C18 -4.2787 9.8995 -5.7348 C.3 1 noname 0.0505 29 H1 -0.6390 0.2438 3.6513 H 1 noname 0.0639 30 H2 -1.8676 4.7108 1.2970 H 1 noname 0.1358 31 H3 1.7039 0.1622 2.7763 H 1 noname 0.0651 32 H4 -1.0822 1.3756 -0.2742 H 1 noname 0.0672 33 H5 2.4709 2.7049 -0.7971 H 1 noname 0.0892 34 H6 3.2831 3.9850 0.3281 H 1 noname 0.0892 35 H7 -2.2575 0.7139 -2.4137 H 1 noname 0.0841 36 H8 -5.5303 4.6073 -2.5237 H 1 noname 0.1373 37 H9 -5.6568 6.3755 -4.2284 H 1 noname 0.0655 38 H10 -1.9524 4.5210 -3.0930 H 1 noname 0.0639 39 H11 -0.7388 5.9528 -4.7140 H 1 noname 0.0623 40 H12 -1.9842 7.5960 -6.0921 H 1 noname 0.0638 41 H13 -4.2557 9.9785 -4.6480 H 1 noname 0.0430 42 H14 -3.2886 10.1162 -6.1359 H 1 noname 0.0430 43 H15 -4.9976 10.6140 -6.1359 H 1 noname 0.0430 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 6 10 2 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 14 1 18 15 17 2 19 15 18 1 20 16 17 1 21 18 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 2 30 24 27 2 31 24 28 1 32 4 29 1 33 5 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 16 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 23 39 1 43 25 40 1 44 28 41 1 45 28 42 1 46 28 43 1 @SUBSTRUCTURE 1 noname 1