@MOLECULE 112500542 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6193 3.1664 -1.6733 Cl 1 noname -0.0846 2 O1 0.7840 0.7605 -4.0636 O.2 1 noname -0.3015 3 N1 0.4521 -0.7271 -2.4174 N.3 1 noname -0.0751 4 C1 -0.9142 -1.4138 -0.5657 C.3 1 noname 0.0114 5 C2 -0.7021 -1.7103 0.9214 C.3 1 noname -0.0419 6 C3 -1.3466 -2.8822 -0.7404 C.3 1 noname -0.0419 7 C4 0.4891 -1.0324 -1.0413 C.3 1 noname 0.0264 8 C5 -1.3450 -3.0874 0.7734 C.3 1 noname -0.0515 9 C6 -1.8990 -0.3206 -0.8135 C.2 1 noname -0.0474 10 C7 1.4440 -2.2041 -0.8044 C.3 1 noname -0.0339 11 C8 2.8472 -1.8226 -1.2800 C.3 1 noname -0.0456 12 C9 -1.3290 0.9634 -1.1106 C.2 1 noname -0.0445 13 C10 -3.3315 -0.4971 -0.7558 C.2 1 noname -0.0445 14 C11 0.0314 -1.7022 -3.3448 C.3 1 noname -0.0057 15 C12 3.8021 -2.9943 -1.0431 C.3 1 noname -0.0627 16 C13 3.3357 -0.6007 -0.4995 C.3 1 noname -0.0627 17 C14 0.8167 0.4898 -2.8437 C.2 1 noname 0.0344 18 C15 -2.1836 2.0734 -1.3765 C.2 1 noname -0.0253 19 C16 -4.1991 0.5941 -1.0251 C.2 1 noname -0.0253 20 C17 -3.6034 1.8623 -1.3371 C.2 1 noname -0.0124 21 H1 -1.3517 -1.0680 1.5161 H 1 noname 0.0276 22 H2 0.3526 -1.7675 1.1906 H 1 noname 0.0276 23 H3 -2.3711 -2.9177 -1.1108 H 1 noname 0.0276 24 H4 -0.5925 -3.4848 -1.2466 H 1 noname 0.0276 25 H5 0.8371 -0.1619 -0.4853 H 1 noname 0.0481 26 H6 -2.3688 -3.0523 1.1458 H 1 noname 0.0267 27 H7 -0.6289 -3.8636 1.0432 H 1 noname 0.0267 28 H8 1.0960 -3.0746 -1.3605 H 1 noname 0.0285 29 H9 1.4726 -2.4401 0.2594 H 1 noname 0.0285 30 H10 2.8187 -1.5866 -2.3438 H 1 noname 0.0297 31 H11 -0.3160 1.0811 -1.1314 H 1 noname 0.0626 32 H12 -3.7216 -1.4097 -0.5206 H 1 noname 0.0626 33 H13 -1.0469 -1.6285 -3.4857 H 1 noname 0.0399 34 H14 0.2816 -2.6939 -2.9680 H 1 noname 0.0399 35 H15 0.5343 -1.5382 -4.2979 H 1 noname 0.0399 36 H16 4.8018 -2.7226 -1.3820 H 1 noname 0.0233 37 H17 4.3354 -0.3290 -0.8383 H 1 noname 0.0233 38 H18 2.6554 0.2340 -0.6683 H 1 noname 0.0233 39 H19 3.4541 -3.8648 -1.5992 H 1 noname 0.0233 40 H20 3.8307 -3.2304 0.0207 H 1 noname 0.0233 41 H21 3.3643 -0.8368 0.5643 H 1 noname 0.0233 42 H22 1.1211 1.1953 -2.1728 H 1 noname 0.1233 43 H23 -1.7967 2.9929 -1.5890 H 1 noname 0.0638 44 H24 -5.2124 0.4806 -0.9978 H 1 noname 0.0638 @BOND 1 1 20 1 2 2 17 2 3 3 7 1 4 3 14 1 5 3 17 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 9 1 10 5 8 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 10 1 17 7 25 1 18 8 26 1 19 8 27 1 20 9 12 2 21 9 13 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 15 1 26 11 16 1 27 11 30 1 28 12 18 1 29 12 31 1 30 13 19 2 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 39 1 37 15 40 1 38 16 37 1 39 16 38 1 40 16 41 1 41 17 42 1 42 18 20 2 43 18 43 1 44 19 20 1 45 19 44 1 @SUBSTRUCTURE 1 noname 1