@MOLECULE 72710627 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.5830 -0.8110 0.3446 Cl 1 noname -0.0822 2 O1 2.8970 4.3392 -1.8306 O.3 1 noname -0.3736 3 O2 -1.1140 1.8564 1.4565 O.3 1 noname -0.3846 4 O3 4.1471 2.8988 0.7222 O.2 1 noname -0.2820 5 O4 2.2933 6.8986 2.9797 O.3 1 noname -0.8546 6 O5 3.5313 0.7614 0.8848 O.3 1 noname -0.2828 7 O6 4.8591 5.7157 -0.6494 O.2 1 noname -0.2773 8 O7 3.2555 -1.5414 1.0635 O.3 1 noname -0.2804 9 O8 5.6957 5.5859 2.0675 O.2 1 noname -0.2893 10 O9 5.6918 9.3543 3.0549 O.3 1 noname -0.3808 11 N1 0.5908 7.4001 0.6516 N.3 1 noname -0.3031 12 N2 4.6225 7.3061 3.0279 N.3 1 noname -0.0571 13 C1 1.2466 5.1043 -0.1409 C.3 1 noname 0.0220 14 C2 0.5635 2.5645 -0.2578 C.3 1 noname 0.0235 15 C3 0.1514 4.0215 0.0567 C.3 1 noname -0.0347 16 C4 2.7056 4.5301 -0.4296 C.3 1 noname 0.1946 17 C5 1.1343 6.1036 1.0813 C.3 1 noname 0.0343 18 C6 -0.5680 1.5253 0.1663 C.3 1 noname 0.0962 19 C7 1.9328 2.2338 0.1950 C.2 1 noname 0.0873 20 C8 3.0339 3.1674 0.2210 C.2 1 noname 0.1342 21 C9 3.8414 5.4739 0.0349 C.2 1 noname 0.1485 22 C10 -0.0364 0.1304 0.3940 C.2 1 noname 0.0240 23 C11 2.3786 6.3407 1.7865 C.2 1 noname -0.0706 24 C12 2.2745 0.9886 0.5515 C.2 1 noname 0.0106 25 C13 3.6049 6.0469 1.3407 C.2 1 noname 0.0878 26 C14 1.3912 -0.0710 0.5912 C.2 1 noname 0.0218 27 C15 -1.7481 1.6074 -0.8748 C.3 1 noname -0.0311 28 C16 -0.9168 -1.0112 0.5165 C.2 1 noname -0.0051 29 C17 -0.7409 7.2052 0.0806 C.3 1 noname -0.0131 30 C18 1.4718 7.9880 -0.3561 C.3 1 noname -0.0131 31 C19 1.9308 -1.3603 0.8769 C.2 1 noname 0.0272 32 C20 4.6709 6.2971 2.1474 C.2 1 noname 0.0494 33 C21 -0.3838 -2.2953 0.7801 C.2 1 noname -0.0108 34 C22 1.0155 -2.4491 0.9575 C.2 1 noname -0.0135 35 C23 5.8059 7.9800 3.3936 C.3 1 noname 0.0998 36 H1 0.9231 5.6373 -1.0451 H 1 noname 0.0361 37 H2 0.6503 2.5927 -1.3436 H 1 noname 0.0387 38 H3 -0.7294 4.2845 -0.5291 H 1 noname 0.0279 39 H4 -0.0765 4.0331 1.1226 H 1 noname 0.0279 40 H5 0.4573 5.7621 1.8719 H 1 noname 0.0508 41 H6 -1.3736 1.3622 -1.8686 H 1 noname 0.0263 42 H7 -2.5287 0.8995 -0.5959 H 1 noname 0.0263 43 H8 -2.1584 2.6172 -0.8801 H 1 noname 0.0263 44 H9 2.7940 5.1965 -2.2942 H 1 noname 0.2121 45 H10 -0.4005 1.8361 2.1281 H 1 noname 0.2113 46 H11 1.0688 8.9494 -0.6747 H 1 noname 0.0394 47 H12 1.5389 7.3197 -1.2145 H 1 noname 0.0394 48 H13 2.4647 8.1334 0.0696 H 1 noname 0.0394 49 H14 -1.1439 8.1666 -0.2380 H 1 noname 0.0394 50 H15 -1.3978 6.7669 0.8320 H 1 noname 0.0394 51 H16 -0.6739 6.5369 -0.7778 H 1 noname 0.0394 52 H17 3.5703 0.4323 1.8071 H 1 noname 0.2182 53 H18 -1.0013 -3.1048 0.8422 H 1 noname 0.0639 54 H19 1.3826 -3.3808 1.1513 H 1 noname 0.0650 55 H20 3.7735 7.5728 3.4138 H 1 noname 0.1337 56 H21 3.4331 -2.4874 1.2476 H 1 noname 0.2182 57 H22 5.9625 7.8823 4.4678 H 1 noname 0.0740 58 H23 6.6515 7.5438 2.8619 H 1 noname 0.0740 59 H24 6.5142 9.8227 3.3091 H 1 noname 0.2118 @BOND 1 1 28 1 2 16 2 1 3 2 44 1 4 18 3 1 5 3 45 1 6 4 20 2 7 5 23 1 8 6 24 1 9 6 52 1 10 7 21 2 11 8 31 1 12 8 56 1 13 9 32 2 14 10 35 1 15 10 59 1 16 17 11 1 17 11 29 1 18 11 30 1 19 12 32 1 20 12 35 1 21 12 55 1 22 13 15 1 23 13 16 1 24 13 17 1 25 13 36 1 26 14 15 1 27 14 18 1 28 14 19 1 29 14 37 1 30 15 38 1 31 15 39 1 32 16 20 1 33 16 21 1 34 17 23 1 35 17 40 1 36 18 22 1 37 18 27 1 38 19 20 1 39 19 24 2 40 21 25 1 41 22 26 1 42 22 28 2 43 23 25 2 44 24 26 1 45 25 32 1 46 26 31 2 47 27 41 1 48 27 42 1 49 27 43 1 50 28 33 1 51 29 49 1 52 29 50 1 53 29 51 1 54 30 46 1 55 30 47 1 56 30 48 1 57 31 34 1 58 33 34 2 59 33 53 1 60 34 54 1 61 35 57 1 62 35 58 1 @SUBSTRUCTURE 1 noname 1