@MOLECULE 50032819 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.6090 3.6456 0.1329 Cl 1 noname -0.0750 2 C1 7.6220 2.0397 -0.3838 C.2 1 noname 0.0109 3 C2 6.4315 1.3271 -0.4682 C.2 1 noname 0.0100 4 C3 8.8231 1.4291 -0.7252 C.2 1 noname -0.0216 5 N1 5.2736 1.9157 -0.1391 N.3 1 noname -0.1180 6 C4 6.4422 0.0040 -0.8940 C.2 1 noname -0.0263 7 C5 8.8338 0.1060 -1.1509 C.2 1 noname -0.0525 8 C6 4.1259 1.2288 -0.2205 C.2 1 noname 0.1227 9 C7 7.6434 -0.6066 -1.2353 C.2 1 noname -0.0521 10 O1 4.1355 0.0389 -0.6034 O.2 1 noname -0.2540 11 N2 2.8854 1.8594 0.1320 N.3 1 noname -0.1112 12 C8 1.6174 1.3609 0.1257 C.2 1 noname 0.0349 13 C9 0.4384 2.0884 0.0451 C.2 1 noname 0.0472 14 C10 1.2519 0.0297 0.1405 C.2 1 noname -0.0446 15 N3 -0.5445 1.1730 -0.0388 N.2 1 noname -0.2784 16 N4 -0.0846 -0.0546 0.0153 N.3 1 noname -0.0030 17 C11 -0.7786 -1.2639 -0.0395 C.2 1 noname 0.0011 18 C12 -2.1943 -1.1955 -0.1706 C.2 1 noname 0.0007 19 C13 -0.1903 -2.5880 0.0338 C.2 1 noname -0.0247 20 C14 -2.9629 -2.3835 -0.1885 C.2 1 noname -0.0081 21 C15 -0.9458 -3.7937 -0.0030 C.2 1 noname -0.0430 22 C16 -4.3968 -2.3948 -0.3548 C.2 1 noname 0.0872 23 C17 -2.3509 -3.6486 -0.1101 C.2 1 noname -0.0328 24 O2 -4.9573 -3.2216 -1.1063 O.2 1 noname -0.2772 25 N5 -5.1405 -1.4357 0.3645 N.3 1 noname -0.1261 26 C18 -6.3334 -0.9624 -0.0802 C.2 1 noname 0.0308 27 C19 -7.0272 0.0543 0.5239 C.2 1 noname 0.0440 28 C20 -7.0880 -1.3580 -1.1973 C.2 1 noname -0.0569 29 N6 -8.1567 0.2013 -0.1867 N.2 1 noname -0.2885 30 N7 -8.2052 -0.6190 -1.1945 N.3 1 noname -0.0195 31 C21 -9.2576 -0.7146 -2.1280 C.3 1 noname -0.0229 32 C22 -10.5539 -1.0760 -1.3999 C.3 1 noname 0.0160 33 N8 -11.6451 -1.1751 -2.3678 N.3 1 noname -0.3021 34 C23 -12.8837 -1.5204 -1.6721 C.3 1 noname -0.0046 35 C24 -11.8102 0.1079 -3.0491 C.3 1 noname -0.0046 36 C25 -12.7109 -2.8631 -0.9591 C.3 1 noname -0.0524 37 C26 -12.9522 0.0041 -4.0621 C.3 1 noname -0.0524 38 H1 9.7567 1.9879 -0.6590 H 1 noname 0.0638 39 H2 5.2658 2.8772 0.1702 H 1 noname 0.1385 40 H3 5.5087 -0.5548 -0.9602 H 1 noname 0.0639 41 H4 9.7757 -0.3728 -1.4186 H 1 noname 0.0623 42 H5 7.6517 -1.6442 -1.5692 H 1 noname 0.0623 43 H6 2.9088 2.8217 0.4379 H 1 noname 0.1386 44 H7 0.3093 3.1708 0.0473 H 1 noname 0.0874 45 H8 1.9190 -0.8270 0.2367 H 1 noname 0.0831 46 H9 -2.6918 -0.2296 -0.2576 H 1 noname 0.0651 47 H10 0.8919 -2.6833 0.1225 H 1 noname 0.0643 48 H11 -0.4738 -4.7749 0.0481 H 1 noname 0.0623 49 H12 -2.9808 -4.5379 -0.1328 H 1 noname 0.0630 50 H13 -4.8016 -1.0694 1.2426 H 1 noname 0.1375 51 H14 -6.7368 0.6339 1.4002 H 1 noname 0.0873 52 H15 -6.8462 -2.1144 -1.9440 H 1 noname 0.0826 53 H16 -9.3683 0.2878 -2.5415 H 1 noname 0.0503 54 H17 -8.9906 -1.5466 -2.7795 H 1 noname 0.0503 55 H18 -10.4297 -2.0759 -0.9841 H 1 noname 0.0447 56 H19 -10.8074 -0.2415 -0.7461 H 1 noname 0.0447 57 H20 -13.0209 -0.7568 -0.9065 H 1 noname 0.0427 58 H21 -13.6367 -1.6551 -2.4487 H 1 noname 0.0427 59 H22 -12.1155 0.8185 -2.2811 H 1 noname 0.0427 60 H23 -10.8889 0.2717 -3.6080 H 1 noname 0.0427 61 H24 -12.7310 -2.7069 0.1195 H 1 noname 0.0243 62 H25 -13.5220 -3.5330 -1.2444 H 1 noname 0.0243 63 H26 -11.7566 -3.3058 -1.2444 H 1 noname 0.0243 64 H27 -13.9010 -0.0821 -3.5324 H 1 noname 0.0243 65 H28 -12.9651 0.8966 -4.6877 H 1 noname 0.0243 66 H29 -12.8041 -0.8761 -4.6877 H 1 noname 0.0243 @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 28 30 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 4 38 1 42 5 39 1 43 6 40 1 44 7 41 1 45 9 42 1 46 11 43 1 47 13 44 1 48 14 45 1 49 18 46 1 50 19 47 1 51 21 48 1 52 23 49 1 53 25 50 1 54 27 51 1 55 28 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 34 57 1 61 34 58 1 62 35 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 37 66 1 @SUBSTRUCTURE 1 noname 1