@MOLECULE 196868-63-0 40 42 1 SMALL USER_CHARGES @ATOM 1 C1 -3.9987 -1.9675 2.8186 C.3 1 noname 0.0318 2 C2 -3.1519 -1.0802 2.0022 C.2 1 noname 0.0007 3 N1 -3.7208 -0.4911 0.9239 N.2 1 noname -0.2581 4 C3 -3.0618 0.3635 0.1046 C.2 1 noname 0.0381 5 C4 -3.7413 0.9152 -0.9980 C.2 1 noname -0.0139 6 C5 -3.0736 1.7970 -1.8638 C.2 1 noname -0.0464 7 C6 -1.7237 2.1171 -1.6346 C.2 1 noname -0.0571 8 C7 -1.0435 1.5770 -0.5267 C.2 1 noname -0.0326 9 C8 -1.7013 0.6920 0.3617 C.2 1 noname -0.0025 10 C9 -1.0633 0.0816 1.4734 C.2 1 noname -0.0006 11 C10 -1.7969 -0.8122 2.2896 C.2 1 noname -0.0166 12 N2 0.2393 0.3483 1.7833 N.3 1 noname -0.1210 13 C11 1.2445 -0.5675 1.8937 C.2 1 noname 0.1219 14 O1 2.2556 -0.2017 2.5320 O.2 1 noname -0.2541 15 N3 1.2694 -1.8398 1.4005 N.3 1 noname -0.1152 16 C12 0.4861 -2.3612 0.4105 C.2 1 noname 0.0167 17 C13 -0.0635 -3.6548 0.5639 C.2 1 noname 0.0272 18 C14 -0.8327 -4.2126 -0.4839 C.2 1 noname -0.0133 19 C15 -1.0921 -3.4792 -1.6566 C.2 1 noname -0.0182 20 C16 -0.5593 -2.1875 -1.8090 C.2 1 noname -0.0181 21 C17 0.2486 -1.6504 -0.7903 C.2 1 noname 0.0072 22 Cl1 -0.8857 -1.2798 -3.2010 Cl 1 noname -0.0862 23 O2 0.1783 -4.3372 1.7335 O.3 1 noname -0.2704 24 C18 -0.9866 -4.6820 2.5101 C.3 1 noname 0.0424 25 H1 -3.8143 -1.7743 3.8754 H 1 noname 0.0295 26 H2 -5.0479 -1.7778 2.5922 H 1 noname 0.0295 27 H3 -3.7602 -3.0067 2.5922 H 1 noname 0.0295 28 H4 -4.7849 0.6595 -1.1815 H 1 noname 0.0645 29 H5 -3.6022 2.2321 -2.7120 H 1 noname 0.0623 30 H6 -1.2023 2.7866 -2.3187 H 1 noname 0.0622 31 H7 -0.0011 1.8457 -0.3557 H 1 noname 0.0630 32 H8 -1.3175 -1.2951 3.1411 H 1 noname 0.0658 33 H9 0.4825 1.3149 1.9465 H 1 noname 0.1385 34 H10 1.9440 -2.4667 1.8153 H 1 noname 0.1386 35 H11 -1.2313 -5.2224 -0.3861 H 1 noname 0.0651 36 H12 -1.7056 -3.9117 -2.4469 H 1 noname 0.0639 37 H13 0.6977 -0.6676 -0.9338 H 1 noname 0.0656 38 H14 -0.7495 -4.6118 3.5716 H 1 noname 0.0535 39 H15 -1.7981 -3.9941 2.2728 H 1 noname 0.0535 40 H16 -1.2930 -5.7008 2.2728 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 4 9 1 10 9 10 1 11 10 11 2 12 2 11 1 13 10 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 16 21 1 24 20 22 1 25 17 23 1 26 23 24 1 27 1 25 1 28 1 26 1 29 1 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 11 32 1 35 12 33 1 36 15 34 1 37 18 35 1 38 19 36 1 39 21 37 1 40 24 38 1 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1