@MOLECULE 50358499 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.3533 -1.7490 1.4931 Cl 1 noname -0.0725 2 C1 0.7554 -0.1457 1.1561 C.2 1 noname 0.0081 3 C2 1.6716 0.1798 0.0990 C.2 1 noname 0.0299 4 C3 0.1918 0.9326 1.9173 C.2 1 noname 0.0361 5 N1 2.2092 -0.8122 -0.6238 N.3 1 noname -0.0060 6 C4 2.0285 1.5361 -0.2059 C.2 1 noname 0.0190 7 N2 0.5520 2.2344 1.6036 N.2 1 noname -0.2383 8 C5 1.4246 -1.0722 -1.6785 C.2 1 noname 0.0082 9 C6 1.4370 2.5736 0.5848 C.2 1 noname 0.0620 10 C7 1.7790 -2.0697 -2.5793 C.2 1 noname -0.0153 11 C8 0.2562 -0.3445 -1.8717 C.2 1 noname -0.0466 12 O1 1.7352 3.8680 0.3439 O.3 1 noname -0.1801 13 C9 2.9474 -2.7975 -2.3861 C.2 1 noname 0.0124 14 C10 0.9651 -2.3394 -3.6733 C.2 1 noname -0.0209 15 C11 -0.5578 -0.6142 -2.9657 C.2 1 noname -0.0465 16 C12 0.8636 4.3707 -0.5562 C.2 1 noname -0.0069 17 O2 3.2662 -3.6945 -3.1962 O.2 1 noname -0.2953 18 N3 3.7321 -2.5374 -1.3315 N.3 1 noname -0.0792 19 C13 -0.2033 -1.6117 -3.8665 C.2 1 noname -0.0709 20 C14 0.9718 5.6952 -0.9636 C.2 1 noname -0.0109 21 C15 -0.1419 3.5637 -1.0755 C.2 1 noname -0.0109 22 C16 4.9173 -3.2757 -1.1355 C.3 1 noname -0.0085 23 C17 0.0743 6.2127 -1.8904 C.2 1 noname -0.0180 24 C18 -1.0394 4.0812 -2.0022 C.2 1 noname -0.0180 25 C19 -0.9313 5.4057 -2.4097 C.2 1 noname -0.0046 26 O3 -1.8029 5.9084 -3.3097 O.3 1 noname -0.2788 27 C20 -1.2951 5.7119 -4.6212 C.3 1 noname 0.0423 28 H1 -0.5100 0.7627 2.7338 H 1 noname 0.0856 29 H2 3.0723 -1.2900 -0.4073 H 1 noname 0.1342 30 H3 2.7252 1.7703 -1.0108 H 1 noname 0.0684 31 H4 -0.0218 0.4377 -1.1653 H 1 noname 0.0639 32 H5 1.2431 -3.1216 -4.3797 H 1 noname 0.0631 33 H6 -1.4740 -0.0435 -3.1172 H 1 noname 0.0623 34 H7 3.4381 -1.8049 -0.7013 H 1 noname 0.1309 35 H8 -0.8415 -1.8232 -4.7244 H 1 noname 0.0622 36 H9 1.7603 6.3280 -0.5564 H 1 noname 0.0651 37 H10 -0.2267 2.5250 -0.7560 H 1 noname 0.0651 38 H11 5.1014 -3.3904 -0.0673 H 1 noname 0.0396 39 H12 4.8128 -4.2591 -1.5938 H 1 noname 0.0396 40 H13 5.7538 -2.7482 -1.5938 H 1 noname 0.0396 41 H14 0.1591 7.2514 -2.2099 H 1 noname 0.0651 42 H15 -1.8279 3.4484 -2.4095 H 1 noname 0.0651 43 H16 -1.2165 4.6438 -4.8241 H 1 noname 0.0535 44 H17 -1.9694 6.1705 -5.3444 H 1 noname 0.0535 45 H18 -0.3095 6.1705 -4.7017 H 1 noname 0.0535 @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 2 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 16 20 2 22 16 21 1 23 18 22 1 24 20 23 1 25 21 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 11 31 1 34 14 32 1 35 15 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1