@MOLECULE 116050 68 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.9386 1.7641 3.3031 Cl 1 noname -0.0699 2 C1 5.9179 0.7914 4.2295 C.2 1 noname 0.0426 3 C2 5.2389 1.3073 5.3751 C.2 1 noname 0.0570 4 C3 5.6994 -0.5754 3.9007 C.2 1 noname 0.0130 5 C4 4.3856 0.5346 6.2183 C.2 1 noname 0.0426 6 C5 5.3085 2.7477 5.6780 C.2 1 noname 0.0347 7 C6 4.8352 -1.3979 4.7032 C.2 1 noname 0.0026 8 Cl2 3.6516 1.2102 7.5788 Cl 1 noname -0.0699 9 C7 4.1790 -0.8254 5.8668 C.2 1 noname 0.0130 10 O1 6.1236 3.1950 6.5135 O.2 1 noname -0.2910 11 N1 4.3710 3.6530 4.9517 N.3 1 noname -0.0631 12 C8 4.6110 -2.7928 4.3789 C.2 1 noname 0.0476 13 C9 4.3600 4.9797 5.6319 C.3 1 noname 0.0189 14 C10 3.0369 3.1025 4.4828 C.3 1 noname 0.0189 15 N2 3.4010 -3.2927 4.8052 N.2 1 noname -0.2221 16 C11 5.5232 -3.6841 3.7016 C.2 1 noname 0.0407 17 C12 3.2332 5.1242 6.7075 C.3 1 noname 0.0117 18 C13 1.7725 3.6281 5.2202 C.3 1 noname 0.0117 19 C14 3.0076 -4.5907 4.6668 C.2 1 noname 0.0454 20 C15 6.7236 -3.4232 3.2019 C.1 1 noname -0.0101 21 C16 5.0969 -5.0205 3.5747 C.2 1 noname 0.0370 22 N3 2.1009 4.1501 6.5741 N.3 1 noname -0.2978 23 N4 3.8877 -5.4297 4.0498 N.2 1 noname -0.2308 24 C17 7.8166 -3.2198 2.7321 C.1 1 noname -0.0269 25 C18 5.9709 -5.9890 2.9192 C.3 1 noname 0.0467 26 C19 0.8980 4.7147 7.1838 C.3 1 noname 0.0267 27 C20 9.0206 -2.9769 2.2187 C.2 1 noname -0.0258 28 C21 6.3086 -7.1155 3.8979 C.3 1 noname -0.0597 29 C22 1.1596 4.9928 8.6654 C.3 1 noname 0.0719 30 C23 9.5069 -1.6342 2.1397 C.2 1 noname 0.0129 31 C24 9.8562 -4.0403 1.7384 C.2 1 noname -0.0243 32 O2 -0.0088 5.5412 9.2575 O.3 1 noname -0.3890 33 C25 1.5248 3.6863 9.3728 C.3 1 noname -0.0351 34 C26 2.3149 5.9867 8.8015 C.3 1 noname -0.0351 35 N5 10.7641 -1.4387 1.6004 N.2 1 noname -0.2633 36 C27 11.1512 -3.8147 1.1854 C.2 1 noname -0.0315 37 C28 11.5739 -2.4567 1.1361 C.2 1 noname 0.0173 38 N6 12.7789 -2.1605 0.6303 N.3 1 noname -0.1209 39 H1 6.1979 -0.9956 3.0272 H 1 noname 0.0645 40 H2 3.5179 -1.4287 6.4889 H 1 noname 0.0645 41 H3 5.3105 5.0314 6.1629 H 1 noname 0.0449 42 H4 4.1365 5.6982 4.8433 H 1 noname 0.0449 43 H5 2.9422 3.4445 3.4522 H 1 noname 0.0449 44 H6 3.0848 2.0356 4.7008 H 1 noname 0.0449 45 H7 3.6916 4.8868 7.6675 H 1 noname 0.0444 46 H8 2.7784 6.1018 6.5476 H 1 noname 0.0444 47 H9 1.4077 4.4875 4.6577 H 1 noname 0.0444 48 H10 1.1207 2.7709 5.3892 H 1 noname 0.0444 49 H11 2.0408 -4.9392 5.0302 H 1 noname 0.1061 50 H12 5.3842 -6.4217 2.1088 H 1 noname 0.0329 51 H13 6.8959 -5.4565 2.6982 H 1 noname 0.0329 52 H14 0.7347 5.6741 6.6930 H 1 noname 0.0460 53 H15 0.1377 3.9359 7.1247 H 1 noname 0.0460 54 H16 6.2000 -6.7533 4.9202 H 1 noname 0.0234 55 H17 5.6306 -7.9534 3.7353 H 1 noname 0.0234 56 H18 7.3356 -7.4423 3.7353 H 1 noname 0.0234 57 H19 8.9302 -0.7758 2.4841 H 1 noname 0.0853 58 H20 9.4909 -5.0656 1.7962 H 1 noname 0.0637 59 H21 0.0696 5.5044 10.2136 H 1 noname 0.2108 60 H22 1.4836 3.8336 10.4520 H 1 noname 0.0260 61 H23 0.8184 2.9076 9.0852 H 1 noname 0.0260 62 H24 2.5326 3.3868 9.0852 H 1 noname 0.0260 63 H25 2.5199 6.1630 9.8574 H 1 noname 0.0260 64 H26 3.2043 5.5778 8.3220 H 1 noname 0.0260 65 H27 2.0435 6.9272 8.3220 H 1 noname 0.0260 66 H28 11.7785 -4.6291 0.8230 H 1 noname 0.0656 67 H29 13.4418 -2.8982 0.4397 H 1 noname 0.1257 68 H30 13.0242 -1.1994 0.4397 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 27 30 2 33 27 31 1 34 29 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 2 39 35 37 2 40 36 37 1 41 37 38 1 42 4 39 1 43 9 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 30 57 1 61 31 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 34 65 1 69 36 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 noname 1