@MOLECULE 116154 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.9841 2.4044 -5.0222 Cl 1 noname -0.0687 2 C1 1.5841 2.1160 -3.4721 C.2 1 noname 0.0472 3 C2 1.9657 3.1889 -2.6102 C.2 1 noname 0.0742 4 C3 1.7315 0.7932 -2.9680 C.2 1 noname 0.0075 5 C4 2.5097 3.0217 -1.3019 C.2 1 noname 0.0750 6 C5 1.7140 4.5742 -3.0141 C.2 1 noname 0.0414 7 C6 2.2527 0.5700 -1.6418 C.2 1 noname 0.0074 8 F1 2.8680 4.0430 -0.5801 F 1 noname -0.1557 9 C7 2.6427 1.6938 -0.8228 C.2 1 noname 0.0318 10 O1 2.6170 5.2902 -3.4983 O.2 1 noname -0.2894 11 N1 0.3280 5.0889 -2.8196 N.3 1 noname -0.0618 12 C8 2.4081 -0.7834 -1.1214 C.2 1 noname 0.0477 13 C9 0.3404 6.5582 -3.0402 C.3 1 noname 0.0190 14 C10 -0.5110 4.5569 -1.6771 C.3 1 noname 0.0190 15 N2 2.3271 -0.8691 0.2734 N.2 1 noname -0.2217 16 C11 2.6580 -1.9852 -1.8886 C.2 1 noname 0.0411 17 C12 0.6550 7.3316 -1.7367 C.3 1 noname 0.0120 18 C13 -0.6973 5.4983 -0.4591 C.3 1 noname 0.0120 19 C14 2.5037 -2.0255 0.9652 C.2 1 noname 0.0455 20 C15 2.7692 -2.1436 -3.2124 C.1 1 noname -0.0100 21 C16 2.8371 -3.1602 -1.1193 C.2 1 noname 0.0371 22 N3 0.2859 6.6257 -0.4519 N.3 1 noname -0.2952 23 N4 2.7633 -3.1527 0.2546 N.2 1 noname -0.2304 24 C17 2.8759 -2.3159 -4.4018 C.1 1 noname -0.0269 25 C18 3.1088 -4.4199 -1.8056 C.3 1 noname 0.0467 26 C19 -0.0217 7.5422 0.6785 C.3 1 noname 0.0357 27 C20 2.9854 -2.4792 -5.6978 C.2 1 noname -0.0258 28 C21 4.4601 -4.9704 -1.3452 C.3 1 noname -0.0597 29 C22 1.1599 8.4116 1.1141 C.3 1 noname 0.0696 30 C23 -1.1913 8.5418 0.5084 C.3 1 noname -0.0349 31 C24 2.5357 -1.4550 -6.5959 C.2 1 noname 0.0129 32 C25 3.5601 -3.6897 -6.2366 C.2 1 noname -0.0243 33 O2 2.0864 7.6329 1.8474 O.3 1 noname -0.3914 34 C26 0.5113 9.4522 2.0195 C.3 1 noname -0.0254 35 C27 -0.9378 9.6319 1.5476 C.3 1 noname -0.0492 36 N5 2.6749 -1.6773 -7.9465 N.2 1 noname -0.2633 37 C28 3.6907 -3.8900 -7.6437 C.2 1 noname -0.0315 38 C29 3.2267 -2.8385 -8.4839 C.2 1 noname 0.0173 39 N6 3.3222 -2.9676 -9.8143 N.3 1 noname -0.1209 40 H1 1.4451 -0.0491 -3.5978 H 1 noname 0.0645 41 H2 3.0458 1.5364 0.1776 H 1 noname 0.0660 42 H3 1.1654 6.7431 -3.7281 H 1 noname 0.0449 43 H4 -0.6781 6.8188 -3.3280 H 1 noname 0.0449 44 H5 -1.5058 4.4227 -2.1020 H 1 noname 0.0449 45 H6 0.0427 3.6957 -1.3032 H 1 noname 0.0449 46 H7 1.7400 7.4301 -1.7022 H 1 noname 0.0444 47 H8 0.0273 8.2224 -1.7589 H 1 noname 0.0444 48 H9 -1.6754 5.9665 -0.5697 H 1 noname 0.0444 49 H10 -0.4720 4.9105 0.4307 H 1 noname 0.0444 50 H11 2.4393 -2.0481 2.0530 H 1 noname 0.1061 51 H12 2.3389 -5.1154 -1.4716 H 1 noname 0.0329 52 H13 3.1975 -4.1719 -2.8633 H 1 noname 0.0329 53 H14 -0.2844 6.7591 1.3896 H 1 noname 0.0494 54 H15 4.4946 -4.9844 -0.2559 H 1 noname 0.0234 55 H16 4.5884 -5.9836 -1.7259 H 1 noname 0.0234 56 H17 5.2599 -4.3352 -1.7259 H 1 noname 0.0234 57 H18 1.7669 8.8195 0.3059 H 1 noname 0.0616 58 H19 -1.0998 9.0004 -0.4762 H 1 noname 0.0283 59 H20 -2.1125 8.0305 0.7880 H 1 noname 0.0283 60 H21 2.0934 -0.5185 -6.2560 H 1 noname 0.0853 61 H22 3.9049 -4.4739 -5.5626 H 1 noname 0.0637 62 H23 1.9368 7.7586 2.7873 H 1 noname 0.2105 63 H24 0.4758 9.0270 3.0225 H 1 noname 0.0293 64 H25 1.0288 10.3956 1.8455 H 1 noname 0.0293 65 H26 -0.9988 10.5913 1.0339 H 1 noname 0.0268 66 H27 -1.5875 9.4271 2.3986 H 1 noname 0.0268 67 H28 4.1235 -4.8013 -8.0564 H 1 noname 0.0656 68 H29 2.4858 -3.0163 -10.3783 H 1 noname 0.1257 69 H30 4.2307 -3.0163 -10.2530 H 1 noname 0.1257 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 37 2 40 34 35 1 41 36 38 2 42 37 38 1 43 38 39 1 44 4 40 1 45 9 41 1 46 13 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 19 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 37 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1