@MOLECULE 50343207 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.9493 0.8394 -4.3796 Cl 1 noname -0.0365 2 C1 -7.7394 1.5044 -3.0456 C.2 1 noname 0.0514 3 N1 -8.3175 2.7419 -3.1687 N.2 1 noname -0.2212 4 C2 -7.7819 0.7642 -1.8375 C.2 1 noname 0.0422 5 C3 -8.9780 3.3669 -2.1356 C.2 1 noname 0.0004 6 N2 -7.2117 -0.4409 -1.7025 N.3 1 noname 0.0936 7 C4 -8.4852 1.4132 -0.7756 C.2 1 noname -0.0067 8 C5 -9.0992 2.7103 -0.8622 C.2 1 noname -0.0061 9 S1 -5.6273 -0.2549 -1.1760 S 1 noname -0.0956 10 C6 -9.7794 3.3140 0.2545 C.2 1 noname -0.0241 11 O1 -5.6179 0.0193 0.3902 O.2 1 noname -0.1951 12 O2 -4.9579 0.9727 -1.9330 O.2 1 noname -0.1951 13 C7 -4.7341 -1.6974 -1.5143 C.2 1 noname 0.0228 14 C8 -10.9043 4.1870 0.0057 C.2 1 noname 0.0037 15 C9 -9.3572 3.0620 1.6124 C.2 1 noname -0.0269 16 C10 -5.0255 -2.8718 -0.8302 C.2 1 noname 0.0236 17 C11 -3.7250 -1.6819 -2.4701 C.2 1 noname 0.0236 18 C12 -11.5132 4.7467 1.1288 C.2 1 noname 0.0470 19 C13 -9.9998 3.6092 2.7513 C.2 1 noname -0.0038 20 C14 -4.3079 -4.0308 -1.1020 C.2 1 noname -0.0016 21 C15 -3.0073 -2.8409 -2.7419 C.2 1 noname -0.0016 22 S2 -12.8692 5.8469 1.3380 S.3 1 noname -0.1498 23 C16 -11.0959 4.4559 2.4579 C.2 1 noname 0.0369 24 C17 -3.2988 -4.0153 -2.0578 C.2 1 noname 0.0192 25 C18 -12.8844 5.8614 3.1078 C.2 1 noname 0.1124 26 N3 -11.8378 5.0466 3.4397 N.2 1 noname -0.1908 27 C19 -2.5450 -5.2327 -2.3433 C.3 1 noname 0.4161 28 N4 -13.7210 6.5141 3.9261 N.3 1 noname -0.0936 29 F1 -3.1681 -5.9317 -3.3447 F 1 noname -0.1661 30 F2 -2.4843 -6.0080 -1.2142 F 1 noname -0.1661 31 F3 -1.2749 -4.9015 -2.7391 F 1 noname -0.1661 32 C20 -13.5796 6.4059 5.2542 C.2 1 noname 0.1372 33 O3 -14.3600 7.0148 6.0175 O.2 1 noname -0.2752 34 C21 -12.5140 5.5768 5.8097 C.3 1 noname 0.0099 35 H1 -9.3947 4.3568 -2.3212 H 1 noname 0.0846 36 H2 -7.7920 -1.2367 -1.9264 H 1 noname 0.1507 37 H3 -8.5588 0.8788 0.1715 H 1 noname 0.0647 38 H4 -11.2796 4.4148 -0.9920 H 1 noname 0.0644 39 H5 -8.4971 2.4163 1.7894 H 1 noname 0.0629 40 H6 -5.8169 -2.8839 -0.0807 H 1 noname 0.0639 41 H7 -3.4964 -0.7610 -3.0065 H 1 noname 0.0639 42 H8 -9.6772 3.3961 3.7705 H 1 noname 0.0646 43 H9 -4.5365 -4.9517 -0.5656 H 1 noname 0.0629 44 H10 -2.2160 -2.8288 -3.4914 H 1 noname 0.0629 45 H11 -14.4582 7.0877 3.5418 H 1 noname 0.1394 46 H12 -12.5574 5.6105 6.8983 H 1 noname 0.0324 47 H13 -12.6410 4.5480 5.4728 H 1 noname 0.0324 48 H14 -11.5480 5.9528 5.4728 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 26 2 32 27 29 1 33 27 30 1 34 27 31 1 35 28 32 1 36 32 33 2 37 32 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 28 45 1 49 34 46 1 50 34 47 1 51 34 48 1 @SUBSTRUCTURE 1 noname 1