@MOLECULE 50401262 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5843 0.2665 1.0045 Cl 1 noname -0.0786 2 C1 1.9076 0.3342 0.8316 C.2 1 noname 0.0040 3 C2 1.2109 1.5535 0.9080 C.2 1 noname 0.0413 4 C3 1.1460 -0.8263 0.6048 C.2 1 noname 0.0270 5 N1 -0.1436 1.5647 0.7630 N.2 1 noname -0.2376 6 C4 -0.2857 -0.8269 0.4499 C.2 1 noname 0.0213 7 C5 -0.9461 0.4704 0.5400 C.2 1 noname 0.0653 8 C6 -0.8116 -2.1444 0.2290 C.2 1 noname 0.0828 9 N2 -2.2230 1.0300 0.4715 N.3 1 noname 0.0138 10 N3 -2.1438 -2.3652 0.0574 N.2 1 noname -0.2166 11 N4 0.0253 -3.2511 0.1817 N.2 1 noname -0.2380 12 C7 -3.5630 0.8366 0.3026 C.2 1 noname -0.0087 13 C8 -2.6426 -3.6159 -0.1522 C.2 1 noname 0.0965 14 C9 -0.4420 -4.5095 -0.0255 C.2 1 noname 0.0687 15 C10 -4.4136 1.9931 0.3546 C.2 1 noname -0.0085 16 C11 -4.2035 -0.4098 0.0781 C.2 1 noname -0.0137 17 N5 -1.7812 -4.6622 -0.1893 N.2 1 noname -0.2269 18 N6 -3.9583 -3.8078 -0.3184 N.3 1 noname -0.0771 19 C12 0.4620 -5.6552 -0.0704 C.3 1 noname 0.0696 20 N7 -5.7837 1.8306 0.1862 N.2 1 noname -0.2277 21 C13 -5.6039 -0.5800 -0.0945 C.2 1 noname 0.0356 22 C14 -6.3833 0.6047 -0.0313 C.2 1 noname 0.0400 23 N8 -6.1541 -1.7837 -0.3038 N.3 1 noname 0.0990 24 O1 -7.7226 0.5331 -0.1850 O.3 1 noname -0.2444 25 S1 -6.5531 -2.4813 1.1715 S 1 noname -0.0394 26 C15 -8.0494 0.6724 -1.5599 C.3 1 noname 0.0441 27 O2 -7.4010 -3.8028 0.9209 O.2 1 noname -0.1906 28 O3 -7.4131 -1.4543 2.0281 O.2 1 noname -0.1906 29 C16 -5.0471 -2.8954 2.0662 C.3 1 noname 0.0605 30 H1 1.7254 2.4987 1.0813 H 1 noname 0.0855 31 H2 1.6905 -1.7687 0.5463 H 1 noname 0.0647 32 H3 -2.1394 2.0277 0.6048 H 1 noname 0.1358 33 H4 -4.0190 2.9953 0.5220 H 1 noname 0.0857 34 H5 -3.5752 -1.2995 0.0353 H 1 noname 0.0658 35 H6 -4.5804 -3.0146 -0.3810 H 1 noname 0.1273 36 H7 -4.3279 -4.7457 -0.3810 H 1 noname 0.1273 37 H8 0.7065 -5.9651 0.9456 H 1 noname 0.0312 38 H9 -0.0216 -6.4791 -0.5951 H 1 noname 0.0312 39 H10 1.3758 -5.3766 -0.5951 H 1 noname 0.0312 40 H11 -6.2407 -2.0732 -1.2676 H 1 noname 0.1504 41 H12 -8.1563 -0.3146 -2.0098 H 1 noname 0.0535 42 H13 -8.9872 1.2194 -1.6568 H 1 noname 0.0535 43 H14 -7.2555 1.2194 -2.0684 H 1 noname 0.0535 44 H15 -5.2356 -2.8435 3.1385 H 1 noname 0.0440 45 H16 -4.7327 -3.9048 1.8009 H 1 noname 0.0440 46 H17 -4.2609 -2.1885 1.8009 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 14 17 1 21 15 20 1 22 16 21 2 23 20 22 2 24 21 23 1 25 21 22 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 2 31 25 29 1 32 3 30 1 33 4 31 1 34 9 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 23 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 29 44 1 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1