@MOLECULE 112500502 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.4155 4.3385 -6.7128 Cl 1 noname -0.0585 2 O1 3.7515 5.8279 1.0225 O.3 1 noname -0.3895 3 O2 -1.9922 1.2068 -7.2646 O.2 1 noname -0.2884 4 C1 2.3845 4.9527 -0.9598 C.3 1 noname -0.0005 5 C2 0.8125 5.0672 -1.1206 C.3 1 noname -0.0265 6 C3 0.3666 4.6183 -2.5531 C.3 1 noname -0.0158 7 C4 0.6074 3.0381 -2.7128 C.3 1 noname -0.0252 8 C5 2.4989 5.2976 0.5848 C.3 1 noname 0.0677 9 C6 2.9094 3.5523 -1.4277 C.3 1 noname -0.0445 10 C7 0.4691 6.4129 -0.4342 C.3 1 noname -0.0465 11 C8 2.1990 2.9305 -2.6719 C.3 1 noname -0.0484 12 C9 -0.2074 2.3396 -3.9301 C.3 1 noname -0.0021 13 C10 1.3748 6.3513 0.8280 C.3 1 noname -0.0236 14 C11 3.2658 5.9286 -1.8349 C.3 1 noname -0.0566 15 C12 -0.8593 5.1259 -3.0851 C.2 1 noname -0.0704 16 C13 -0.9648 3.3918 -4.7471 C.2 1 noname 0.0025 17 C14 2.2728 4.1465 1.6036 C.3 1 noname -0.0355 18 C15 -1.4383 1.3951 -3.5571 C.3 1 noname -0.0361 19 C16 0.7225 1.2464 -4.6030 C.3 1 noname -0.0552 20 C17 -1.3790 4.5664 -4.1819 C.2 1 noname -0.0474 21 C18 -2.4039 1.0307 -4.7748 C.3 1 noname 0.0126 22 C19 -1.7636 3.1141 -5.8065 C.2 1 noname 0.0634 23 C20 -2.0373 1.7348 -6.1325 C.2 1 noname 0.1264 24 H1 0.2604 4.3506 -0.4962 H 1 noname 0.0315 25 H2 0.9820 5.1729 -3.2618 H 1 noname 0.0352 26 H3 0.2610 2.5371 -1.7973 H 1 noname 0.0318 27 H4 2.8640 2.8505 -0.5950 H 1 noname 0.0273 28 H5 3.9766 3.6294 -1.6355 H 1 noname 0.0273 29 H6 -0.5778 6.4092 -0.1307 H 1 noname 0.0271 30 H7 0.7669 7.2464 -1.0704 H 1 noname 0.0271 31 H8 2.4954 1.8868 -2.7757 H 1 noname 0.0270 32 H9 2.5463 3.4609 -3.5586 H 1 noname 0.0270 33 H10 0.7775 6.0530 1.6896 H 1 noname 0.0296 34 H11 1.7887 7.3461 0.9928 H 1 noname 0.0296 35 H12 4.3209 5.7474 -1.6301 H 1 noname 0.0237 36 H13 3.0197 6.9611 -1.5872 H 1 noname 0.0237 37 H14 3.0649 5.7506 -2.8914 H 1 noname 0.0237 38 H15 -1.3189 5.8845 -2.6453 H 1 noname 0.0579 39 H16 1.3310 3.6447 1.3817 H 1 noname 0.0260 40 H17 2.2371 4.5565 2.6129 H 1 noname 0.0260 41 H18 3.0918 3.4309 1.5308 H 1 noname 0.0260 42 H19 -2.0194 1.8543 -2.7575 H 1 noname 0.0280 43 H20 -1.0619 0.4750 -3.1101 H 1 noname 0.0280 44 H21 0.1867 0.7688 -5.4234 H 1 noname 0.0239 45 H22 0.9957 0.4956 -3.8616 H 1 noname 0.0239 46 H23 1.6245 1.7231 -4.9868 H 1 noname 0.0239 47 H24 -2.1269 5.0424 -4.6225 H 1 noname 0.0623 48 H25 4.4632 5.1802 0.8370 H 1 noname 0.2108 49 H26 -3.4328 1.2711 -4.5070 H 1 noname 0.0350 50 H27 -2.5266 -0.0474 -4.8777 H 1 noname 0.0350 @BOND 1 1 22 1 2 8 2 1 3 2 48 1 4 3 23 2 5 4 5 1 6 4 8 1 7 4 9 1 8 4 14 1 9 5 6 1 10 5 10 1 11 5 24 1 12 6 7 1 13 6 15 1 14 6 25 1 15 7 11 1 16 7 12 1 17 7 26 1 18 8 13 1 19 8 17 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 13 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 16 1 29 12 18 1 30 12 19 1 31 13 33 1 32 13 34 1 33 14 35 1 34 14 36 1 35 14 37 1 36 15 20 2 37 15 38 1 38 16 20 1 39 16 22 2 40 17 39 1 41 17 40 1 42 17 41 1 43 18 21 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 19 46 1 49 20 47 1 50 21 23 1 51 21 49 1 52 21 50 1 53 22 23 1 @SUBSTRUCTURE 1 noname 1