@MOLECULE DB02567 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7713 0.2528 2.4519 Cl 1 noname -0.0766 2 C1 4.1666 1.2124 1.0849 C.2 1 noname 0.0159 3 C2 3.3253 1.7700 0.0105 C.2 1 noname 0.0269 4 C3 5.5622 1.4377 1.1071 C.2 1 noname -0.0208 5 C4 1.8758 1.5472 -0.0288 C.2 1 noname 0.0605 6 C5 4.0483 2.5530 -1.0027 C.2 1 noname 0.0159 7 C6 6.1970 2.1976 0.1094 C.2 1 noname -0.0361 8 C7 0.9857 2.0560 -1.0528 C.2 1 noname 0.1098 9 C8 1.2343 0.7655 0.9794 C.2 1 noname 0.0185 10 Cl2 3.6788 3.4164 -2.4261 Cl 1 noname -0.0766 11 C9 5.4408 2.7463 -0.9323 C.2 1 noname -0.0208 12 O1 1.1789 2.7502 -2.0587 O.2 1 noname -0.2729 13 N1 -0.3388 1.8306 -1.0738 N.3 1 noname -0.1017 14 C10 -0.1326 0.5301 0.9449 C.2 1 noname 0.0152 15 C11 -0.9002 1.1147 -0.1052 C.2 1 noname 0.0592 16 C12 -1.1293 2.3514 -2.1188 C.3 1 noname 0.0012 17 C13 -0.7911 -0.2365 1.9107 C.2 1 noname 0.0267 18 N2 -2.2333 1.0156 -0.1764 N.2 1 noname -0.2011 19 N3 -2.1385 -0.3087 1.8092 N.2 1 noname -0.2280 20 C14 -2.8337 0.3139 0.8080 C.2 1 noname 0.0903 21 N4 -4.0970 -0.0442 0.5711 N.3 1 noname 0.0308 22 C15 -4.3556 -1.1636 -0.1776 C.2 1 noname -0.0238 23 C16 -5.7237 -1.5362 -0.3987 C.2 1 noname -0.0343 24 C17 -3.2891 -1.9737 -0.7432 C.2 1 noname -0.0545 25 C18 -6.0217 -2.7034 -1.1742 C.2 1 noname -0.0296 26 C19 -3.5563 -3.1291 -1.5114 C.2 1 noname -0.0558 27 S1 -7.6589 -3.1832 -1.4611 S.3 1 noname -0.1209 28 C20 -4.9288 -3.4638 -1.7066 C.2 1 noname -0.0593 29 C21 -8.1970 -4.2939 -0.1508 C.3 1 noname -0.0136 30 H1 6.1630 1.0155 1.9126 H 1 noname 0.0638 31 H2 7.2742 2.3611 0.1434 H 1 noname 0.0623 32 H3 1.8062 0.3349 1.8014 H 1 noname 0.0638 33 H4 5.9442 3.3333 -1.7005 H 1 noname 0.0638 34 H5 -1.5620 1.5306 -2.6907 H 1 noname 0.0404 35 H6 -1.9283 2.9631 -1.6997 H 1 noname 0.0404 36 H7 -0.5088 2.9631 -2.7736 H 1 noname 0.0404 37 H8 -0.2724 -0.7594 2.7143 H 1 noname 0.0848 38 H9 -4.8429 0.5211 0.9509 H 1 noname 0.1373 39 H10 -6.5316 -0.9362 0.0200 H 1 noname 0.0651 40 H11 -2.2451 -1.7035 -0.5847 H 1 noname 0.0639 41 H12 -2.7483 -3.7290 -1.9302 H 1 noname 0.0623 42 H13 -5.1555 -4.3519 -2.2966 H 1 noname 0.0634 43 H14 -8.0647 -5.3268 -0.4730 H 1 noname 0.0347 44 H15 -7.6028 -4.1138 0.7450 H 1 noname 0.0347 45 H16 -9.2493 -4.1138 0.0688 H 1 noname 0.0347 @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 1 10 6 11 2 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 2 19 15 18 1 20 17 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 4 30 1 34 7 31 1 35 9 32 1 36 11 33 1 37 16 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 26 41 1 45 28 42 1 46 29 43 1 47 29 44 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1