@MOLECULE 50338873 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.0308 -1.9852 8.5243 Cl 1 noname -0.0748 2 C1 2.3935 -0.3881 8.1196 C.2 1 noname 0.0216 3 C2 1.4188 0.6309 8.3881 C.2 1 noname 0.0292 4 C3 3.6656 -0.0993 7.5194 C.2 1 noname -0.0118 5 C4 1.7290 1.9828 8.0430 C.2 1 noname 0.0099 6 C5 0.1373 0.2934 9.0010 C.3 1 noname 0.4176 7 C6 3.9770 1.2499 7.1788 C.2 1 noname -0.0220 8 C7 3.0153 2.2785 7.4264 C.2 1 noname -0.0099 9 F1 -0.7767 0.0062 8.0204 F 1 noname -0.1660 10 F2 -0.3080 1.3563 9.7437 F 1 noname -0.1660 11 F3 0.2934 -0.7991 9.8145 F 1 noname -0.1660 12 N1 3.4627 3.5001 6.9842 N.3 1 noname -0.1253 13 C8 2.5082 4.4191 6.5376 C.2 1 noname 0.1199 14 O1 1.3382 3.9889 6.4444 O.2 1 noname -0.2544 15 N2 2.6960 5.7562 6.1825 N.3 1 noname -0.1265 16 C9 1.6099 6.5017 5.8259 C.2 1 noname -0.0160 17 C10 1.9941 7.8042 5.4378 C.2 1 noname 0.0117 18 C11 0.2053 6.1180 5.8017 C.2 1 noname -0.0140 19 C12 0.9532 8.7083 5.0567 C.2 1 noname -0.0102 20 C13 -0.8122 7.0236 5.4061 C.2 1 noname -0.0440 21 C14 -0.4134 8.3306 5.0351 C.2 1 noname -0.0090 22 C15 1.2001 10.0470 4.5846 C.2 1 noname 0.0871 23 C16 -1.4228 9.3024 4.6246 C.3 1 noname 0.0077 24 O2 0.5996 10.5126 3.5921 O.2 1 noname -0.2770 25 N3 2.1610 10.8142 5.3030 N.3 1 noname -0.1254 26 C17 2.8836 11.7805 4.6942 C.2 1 noname 0.0133 27 C18 3.9183 12.4516 5.3059 C.2 1 noname -0.0282 28 C19 2.7885 12.3113 3.4081 C.2 1 noname 0.0376 29 N4 4.3419 13.3644 4.4188 N.3 1 noname -0.0234 30 N5 4.4033 12.2369 6.5365 N.3 1 noname -0.1283 31 N6 3.6891 13.2911 3.3200 N.2 1 noname -0.3294 32 C20 5.3771 14.2894 4.6659 C.3 1 noname 0.0010 33 C21 4.8564 15.6476 4.5403 C.2 1 noname -0.0583 34 C22 4.9105 16.5157 5.6245 C.2 1 noname -0.0455 35 C23 4.3066 16.0725 3.3365 C.2 1 noname -0.0455 36 C24 4.4148 17.8087 5.5050 C.2 1 noname -0.0287 37 C25 3.8109 17.3656 3.2169 C.2 1 noname -0.0287 38 C26 3.8650 18.2337 4.3011 C.2 1 noname -0.0037 39 O3 3.3835 19.4896 4.1850 O.3 1 noname -0.2776 40 C27 2.0099 19.5051 4.5446 C.3 1 noname 0.0423 41 H1 4.3857 -0.8941 7.3248 H 1 noname 0.0638 42 H2 1.0021 2.7695 8.2452 H 1 noname 0.0646 43 H3 4.9417 1.4928 6.7333 H 1 noname 0.0639 44 H4 4.4499 3.7133 6.9874 H 1 noname 0.1385 45 H5 3.6120 6.1816 6.1835 H 1 noname 0.1385 46 H6 3.0439 8.0976 5.4326 H 1 noname 0.0647 47 H7 -0.0968 5.1117 6.0916 H 1 noname 0.0639 48 H8 -1.8607 6.7265 5.3880 H 1 noname 0.0626 49 H9 -1.8821 9.7446 5.5087 H 1 noname 0.0280 50 H10 -0.9527 10.0852 4.0294 H 1 noname 0.0280 51 H11 -2.1872 8.8029 4.0294 H 1 noname 0.0280 52 H12 2.3376 10.6668 6.2864 H 1 noname 0.1376 53 H13 2.1191 12.0095 2.6025 H 1 noname 0.0874 54 H14 5.3998 12.1560 6.6795 H 1 noname 0.1256 55 H15 3.7723 12.1560 7.3210 H 1 noname 0.1256 56 H16 5.6690 14.1476 5.7064 H 1 noname 0.0541 57 H17 6.1083 14.1462 3.8703 H 1 noname 0.0541 58 H18 5.3417 16.1824 6.5685 H 1 noname 0.0627 59 H19 4.2641 15.3918 2.4862 H 1 noname 0.0627 60 H20 4.4573 18.4895 6.3552 H 1 noname 0.0650 61 H21 3.3797 17.6989 2.2729 H 1 noname 0.0650 62 H22 1.9187 19.5061 5.6308 H 1 noname 0.0535 63 H23 1.5384 20.4004 4.1395 H 1 noname 0.0535 64 H24 1.5183 18.6206 4.1395 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 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 19 22 1 23 20 21 1 24 21 23 1 25 22 24 2 26 22 25 1 27 25 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 27 30 1 32 28 31 2 33 29 32 1 34 29 31 1 35 32 33 1 36 33 34 2 37 33 35 1 38 34 36 1 39 35 37 2 40 36 38 2 41 37 38 1 42 38 39 1 43 39 40 1 44 4 41 1 45 5 42 1 46 7 43 1 47 12 44 1 48 15 45 1 49 17 46 1 50 18 47 1 51 20 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 25 52 1 56 28 53 1 57 30 54 1 58 30 55 1 59 32 56 1 60 32 57 1 61 34 58 1 62 35 59 1 63 36 60 1 64 37 61 1 65 40 62 1 66 40 63 1 67 40 64 1 @SUBSTRUCTURE 1 noname 1