@MOLECULE 50032752 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.6359 3.7011 0.0733 Cl 1 noname -0.0750 2 C1 7.6634 2.0854 -0.4114 C.2 1 noname 0.0109 3 C2 6.4793 1.3609 -0.4824 C.2 1 noname 0.0100 4 C3 8.8701 1.4788 -0.7399 C.2 1 noname -0.0216 5 N1 5.3160 1.9457 -0.1657 N.3 1 noname -0.1180 6 C4 6.5019 0.0297 -0.8818 C.2 1 noname -0.0263 7 C5 8.8928 0.1476 -1.1393 C.2 1 noname -0.0525 8 C6 4.1745 1.2473 -0.2341 C.2 1 noname 0.1227 9 C7 7.7086 -0.5769 -1.2102 C.2 1 noname -0.0521 10 O1 4.1948 0.0501 -0.5933 O.2 1 noname -0.2540 11 N2 2.9282 1.8738 0.1051 N.3 1 noname -0.1112 12 C8 1.6646 1.3642 0.1079 C.2 1 noname 0.0349 13 C9 0.4794 2.0796 0.0122 C.2 1 noname 0.0472 14 C10 1.3108 0.0303 0.1489 C.2 1 noname -0.0446 15 N3 -0.4955 1.1540 -0.0542 N.2 1 noname -0.2784 16 N4 -0.0248 -0.0681 0.0246 N.3 1 noname -0.0030 17 C11 -0.7081 -1.2843 -0.0066 C.2 1 noname 0.0011 18 C12 -2.1243 -1.2310 -0.1399 C.2 1 noname 0.0007 19 C13 -0.1083 -2.6015 0.0933 C.2 1 noname -0.0247 20 C14 -2.8824 -2.4258 -0.1346 C.2 1 noname -0.0081 21 C15 -0.8531 -3.8143 0.0801 C.2 1 noname -0.0430 22 C16 -4.3160 -2.4530 -0.3015 C.2 1 noname 0.0873 23 C17 -2.2595 -3.6837 -0.0307 C.2 1 noname -0.0328 24 O2 -4.8687 -3.2994 -1.0368 O.2 1 noname -0.2772 25 N5 -5.0686 -1.4864 0.3982 N.3 1 noname -0.1252 26 C18 -6.2653 -1.0325 -0.0565 C.2 1 noname 0.0337 27 C19 -6.9685 -0.0102 0.5268 C.2 1 noname 0.0435 28 C20 -7.0156 -1.4568 -1.1661 C.2 1 noname -0.0599 29 N6 -8.0987 0.1128 -0.1872 N.2 1 noname -0.3226 30 C21 -6.5700 0.7821 1.6866 C.3 1 noname 0.0484 31 N7 -8.1392 -0.7278 -1.1785 N.3 1 noname -0.0410 32 C22 -9.1901 -0.8511 -2.1106 C.3 1 noname -0.0408 33 H1 9.7987 2.0470 -0.6842 H 1 noname 0.0638 34 H2 5.2995 2.9130 0.1245 H 1 noname 0.1385 35 H3 5.5734 -0.5384 -0.9374 H 1 noname 0.0639 36 H4 9.8390 -0.3281 -1.3968 H 1 noname 0.0623 37 H5 7.7264 -1.6208 -1.5234 H 1 noname 0.0623 38 H6 2.9429 2.8421 0.3918 H 1 noname 0.1386 39 H7 0.3408 3.1606 -0.0072 H 1 noname 0.0874 40 H8 1.9853 -0.8183 0.2625 H 1 noname 0.0831 41 H9 -2.6301 -0.2714 -0.2464 H 1 noname 0.0651 42 H10 0.9746 -2.6855 0.1845 H 1 noname 0.0643 43 H11 -0.3726 -4.7901 0.1509 H 1 noname 0.0623 44 H12 -2.8815 -4.5788 -0.0362 H 1 noname 0.0630 45 H13 -4.7336 -1.0997 1.2690 H 1 noname 0.1375 46 H14 -6.7666 -2.2258 -1.8974 H 1 noname 0.0826 47 H15 -6.2896 0.1161 2.5026 H 1 noname 0.0297 48 H16 -5.7197 1.4109 1.4223 H 1 noname 0.0297 49 H17 -7.4031 1.4109 2.0007 H 1 noname 0.0297 50 H18 -10.1355 -0.9621 -1.5796 H 1 noname 0.0453 51 H19 -9.2273 0.0406 -2.7363 H 1 noname 0.0453 52 H20 -9.0197 -1.7272 -2.7363 H 1 noname 0.0453 @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 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 25 26 1 29 26 27 1 30 26 28 2 31 27 29 2 32 27 30 1 33 28 31 1 34 29 31 1 35 31 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 11 38 1 42 13 39 1 43 14 40 1 44 18 41 1 45 19 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 28 46 1 50 30 47 1 51 30 48 1 52 30 49 1 53 32 50 1 54 32 51 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1