@MOLECULE 76957188 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.7146 -6.6735 -7.2300 Cl 1 noname -0.0813 2 S1 0.4296 -6.4045 -3.5575 S.3 1 noname -0.1474 3 N1 -1.8770 -3.5120 -1.9383 N.3 1 noname -0.2999 4 N2 -1.9461 -0.6835 -1.0185 N.3 1 noname -0.2964 5 C1 -2.1252 -3.1872 -0.4987 C.3 1 noname 0.0111 6 C2 -1.6144 -2.4348 -2.9527 C.3 1 noname 0.0111 7 C3 -2.7579 -1.7735 -0.3665 C.3 1 noname 0.0114 8 C4 -1.2999 -1.0252 -2.3306 C.3 1 noname 0.0114 9 C5 -0.8380 -4.5360 -2.0347 C.3 1 noname 0.0074 10 C6 -0.9836 0.0261 -0.1194 C.3 1 noname 0.0238 11 C7 -0.8497 -5.1438 -3.4388 C.3 1 noname 0.0071 12 C8 -1.6741 0.6563 1.0281 C.2 1 noname -0.0544 13 C9 -1.9324 -0.1201 2.2133 C.2 1 noname -0.0508 14 C10 0.4158 -7.1196 -5.2093 C.3 1 noname 0.0562 15 C11 -2.1893 1.9748 0.8590 C.2 1 noname -0.0553 16 C12 0.6710 -6.0731 -6.1948 C.2 1 noname -0.0136 17 C13 1.4535 -8.1422 -5.3056 C.2 1 noname -0.0473 18 C14 -2.8095 0.4170 3.2074 C.2 1 noname -0.0648 19 C15 -1.3115 -1.4288 2.3965 C.3 1 noname 0.0000 20 C16 -3.0560 2.5194 1.8571 C.2 1 noname -0.0684 21 C17 -3.3712 1.7152 3.0079 C.2 1 noname -0.0634 22 C18 -0.2735 -5.7980 -7.1768 C.2 1 noname -0.0036 23 C19 1.8584 -5.3518 -6.1510 C.2 1 noname -0.0419 24 C20 1.1096 -9.4553 -5.6051 C.2 1 noname -0.0522 25 C21 2.7852 -7.8027 -5.0977 C.2 1 noname -0.0522 26 C22 -0.0306 -4.8017 -8.1151 C.2 1 noname -0.0252 27 C23 2.1013 -4.3554 -7.0893 C.2 1 noname -0.0558 28 C24 2.0974 -10.4288 -5.6968 C.2 1 noname -0.0592 29 C25 3.7731 -8.7762 -5.1894 C.2 1 noname -0.0592 30 C26 1.1568 -4.0803 -8.0713 C.2 1 noname -0.0509 31 C27 3.4292 -10.0893 -5.4889 C.2 1 noname -0.0613 32 H1 -2.7994 -3.9286 -0.0700 H 1 noname 0.0443 33 H2 -1.1609 -3.1976 0.0093 H 1 noname 0.0443 34 H3 -2.4684 -2.3529 -3.6251 H 1 noname 0.0443 35 H4 -0.7673 -2.7222 -3.5755 H 1 noname 0.0443 36 H5 -3.7613 -1.7833 -0.7921 H 1 noname 0.0444 37 H6 -2.8776 -1.5546 0.6946 H 1 noname 0.0444 38 H7 -1.5257 -0.2475 -3.0602 H 1 noname 0.0444 39 H8 -0.2284 -0.9383 -2.1507 H 1 noname 0.0444 40 H9 -1.0285 -5.3173 -1.2990 H 1 noname 0.0439 41 H10 0.1355 -4.0851 -1.8421 H 1 noname 0.0439 42 H11 -0.4514 0.7894 -0.6870 H 1 noname 0.0481 43 H12 -0.3162 -0.7500 0.2552 H 1 noname 0.0481 44 H13 -1.8232 -5.5948 -3.6314 H 1 noname 0.0393 45 H14 -0.6592 -4.3625 -4.1745 H 1 noname 0.0393 46 H15 -0.5576 -7.5706 -5.4019 H 1 noname 0.0517 47 H16 -1.9424 2.5233 0.0353 H 1 noname 0.0626 48 H17 -3.0306 -0.1191 4.0465 H 1 noname 0.0625 49 H18 -1.6304 -1.8521 3.3489 H 1 noname 0.0280 50 H19 -1.6136 -2.0910 1.5851 H 1 noname 0.0280 51 H20 -0.2269 -1.3202 2.3921 H 1 noname 0.0280 52 H21 -3.4425 3.4579 1.7556 H 1 noname 0.0622 53 H22 -4.0177 2.0846 3.7050 H 1 noname 0.0622 54 H23 2.5514 -5.5536 -5.4304 H 1 noname 0.0626 55 H24 0.1323 -9.7044 -5.7576 H 1 noname 0.0626 56 H25 3.0376 -6.8392 -4.8779 H 1 noname 0.0626 57 H26 -0.7237 -4.5998 -8.8357 H 1 noname 0.0638 58 H27 2.9726 -3.8261 -7.0572 H 1 noname 0.0622 59 H28 1.8451 -11.3923 -5.9166 H 1 noname 0.0622 60 H29 4.7504 -8.5271 -5.0369 H 1 noname 0.0622 61 H30 1.3350 -3.3492 -8.7598 H 1 noname 0.0623 62 H31 4.1541 -10.8037 -5.5562 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 11 1 3 14 2 1 4 3 5 1 5 3 6 1 6 3 9 1 7 4 7 1 8 4 8 1 9 4 10 1 10 5 7 1 11 5 32 1 12 5 33 1 13 6 8 1 14 6 34 1 15 6 35 1 16 7 36 1 17 7 37 1 18 8 38 1 19 8 39 1 20 9 11 1 21 9 40 1 22 9 41 1 23 10 12 1 24 10 42 1 25 10 43 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 15 2 30 13 18 2 31 13 19 1 32 14 16 1 33 14 17 1 34 14 46 1 35 15 20 1 36 15 47 1 37 16 22 1 38 16 23 2 39 17 24 2 40 17 25 1 41 18 21 1 42 18 48 1 43 19 49 1 44 19 50 1 45 19 51 1 46 20 21 2 47 20 52 1 48 21 53 1 49 22 26 2 50 23 27 1 51 23 54 1 52 24 28 1 53 24 55 1 54 25 29 2 55 25 56 1 56 26 30 1 57 26 57 1 58 27 30 2 59 27 58 1 60 28 31 2 61 28 59 1 62 29 31 1 63 29 60 1 64 30 61 1 65 31 62 1 @SUBSTRUCTURE 1 noname 1