@MOLECULE 109374015 73 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1439 -3.2742 -1.7446 Cl 1 noname -0.1160 2 Cl2 2.2747 -1.1583 0.7552 Cl 1 noname -0.1209 3 O1 3.6033 -6.4955 -0.1485 O.3 1 noname -0.1959 4 O2 2.3824 -6.6147 2.2125 O.2 1 noname -0.2776 5 O3 0.2943 -8.5678 0.6450 O.3 1 noname -0.3883 6 O4 5.6041 -7.3642 0.2435 O.2 1 noname -0.2531 7 O5 5.2988 1.6971 -5.3883 O.2 1 noname -0.3034 8 C1 2.0956 -4.5690 -0.1171 C.3 1 noname 0.0094 9 C2 2.2430 -4.3310 -1.6676 C.3 1 noname -0.0277 10 C3 2.3663 -2.8141 -2.0700 C.3 1 noname -0.0157 11 C4 2.1894 -6.1691 -0.1207 C.3 1 noname 0.1464 12 C5 3.7352 -2.1730 -1.5114 C.3 1 noname 0.0766 13 C6 1.2311 -5.2970 -2.3036 C.3 1 noname -0.0436 14 C7 3.1908 -3.7059 0.6373 C.3 1 noname -0.0260 15 C8 1.4388 -6.5923 -1.4696 C.3 1 noname -0.0062 16 C9 3.5089 -2.2475 0.0853 C.3 1 noname 0.0549 17 C10 4.1547 -0.7517 -2.2681 C.3 1 noname 0.0281 18 C11 2.0602 -2.4816 -3.5440 C.3 1 noname -0.0446 19 C12 0.7503 -4.0025 0.5068 C.3 1 noname -0.0561 20 C13 1.9340 -0.9472 -3.6135 C.3 1 noname -0.0303 21 C14 3.2529 -0.3717 -3.4284 C.2 1 noname -0.0285 22 C15 1.6793 -6.7548 1.1844 C.2 1 noname 0.1750 23 C16 2.1341 -7.5595 -2.4655 C.3 1 noname -0.0593 24 C17 4.0784 0.4689 -1.2987 C.3 1 noname -0.0505 25 C18 5.5779 -0.5999 -2.7710 C.2 1 noname -0.0386 26 C19 3.6338 0.4800 -4.4141 C.2 1 noname 0.0218 27 C20 0.3841 -7.3712 1.4043 C.3 1 noname 0.1048 28 C21 5.9357 0.1245 -3.8525 C.2 1 noname 0.0167 29 C22 4.4168 -7.6051 -0.0769 C.2 1 noname 0.1442 30 C23 4.9663 0.8128 -4.5642 C.2 1 noname 0.0642 31 C24 4.1231 -9.0057 -0.3304 C.3 1 noname 0.0337 32 C25 3.1443 -9.6473 0.6599 C.3 1 noname -0.0439 33 C26 2.9233 -11.1131 0.2814 C.3 1 noname -0.0530 34 C27 1.9465 -11.7534 1.2698 C.3 1 noname -0.0561 35 C28 1.7255 -13.2192 0.8913 C.3 1 noname -0.0654 36 H1 3.1600 -4.7944 -2.0327 H 1 noname 0.0313 37 H2 1.5213 -2.3536 -1.5472 H 1 noname 0.0325 38 H3 0.2205 -4.9208 -2.1449 H 1 noname 0.0273 39 H4 1.3815 -5.4408 -3.3735 H 1 noname 0.0273 40 H5 2.9406 -3.6468 1.6965 H 1 noname 0.0289 41 H6 4.1194 -4.2601 0.5012 H 1 noname 0.0289 42 H7 0.4461 -7.0305 -1.3216 H 1 noname 0.0334 43 H8 4.4122 -1.9246 0.5992 H 1 noname 0.0490 44 H9 1.1123 -2.9374 -3.8300 H 1 noname 0.0273 45 H10 2.8742 -2.8584 -4.1633 H 1 noname 0.0273 46 H11 0.7309 -4.2091 1.5769 H 1 noname 0.0237 47 H12 -0.1029 -4.4833 0.0284 H 1 noname 0.0237 48 H13 0.6992 -2.9260 0.3437 H 1 noname 0.0237 49 H14 1.2718 -0.6008 -2.8200 H 1 noname 0.0313 50 H15 1.5408 -0.5913 -4.5657 H 1 noname 0.0313 51 H16 1.4797 -7.7337 -3.3197 H 1 noname 0.0234 52 H17 2.3413 -8.5067 -1.9675 H 1 noname 0.0234 53 H18 3.0694 -7.1172 -2.8086 H 1 noname 0.0234 54 H19 4.3602 1.3759 -1.8336 H 1 noname 0.0243 55 H20 3.0607 0.5706 -0.9219 H 1 noname 0.0243 56 H21 4.7611 0.3128 -0.4635 H 1 noname 0.0243 57 H22 6.3335 -1.0283 -2.2892 H 1 noname 0.0587 58 H23 2.9898 0.8514 -5.0905 H 1 noname 0.0663 59 H24 -0.4028 -6.6839 1.0937 H 1 noname 0.0647 60 H25 0.2670 -7.6030 2.4629 H 1 noname 0.0647 61 H26 6.8933 0.1699 -4.1361 H 1 noname 0.0660 62 H27 3.7402 -9.1189 -1.3446 H 1 noname 0.0372 63 H28 5.0391 -9.5872 -0.2261 H 1 noname 0.0372 64 H29 -0.5803 -8.9841 0.7935 H 1 noname 0.2106 65 H30 2.1932 -9.1160 0.6265 H 1 noname 0.0272 66 H31 3.5570 -9.5903 1.6672 H 1 noname 0.0272 67 H32 2.5106 -11.1700 -0.7258 H 1 noname 0.0266 68 H33 3.8745 -11.6444 0.3149 H 1 noname 0.0266 69 H34 0.9953 -11.2221 1.2363 H 1 noname 0.0264 70 H35 2.3592 -11.6964 2.2770 H 1 noname 0.0264 71 H36 1.0296 -13.6754 1.5954 H 1 noname 0.0230 72 H37 1.3128 -13.2762 -0.1160 H 1 noname 0.0230 73 H38 2.6766 -13.7505 0.9247 H 1 noname 0.0230 @BOND 1 12 1 1 2 16 2 1 3 11 3 1 4 3 29 1 5 4 22 2 6 5 27 1 7 5 64 1 8 6 29 2 9 7 30 2 10 8 9 1 11 8 11 1 12 8 14 1 13 8 19 1 14 9 10 1 15 9 13 1 16 9 36 1 17 10 12 1 18 10 18 1 19 10 37 1 20 11 15 1 21 11 22 1 22 12 16 1 23 12 17 1 24 13 15 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 23 1 31 15 42 1 32 16 43 1 33 17 21 1 34 17 24 1 35 17 25 1 36 18 20 1 37 18 44 1 38 18 45 1 39 19 46 1 40 19 47 1 41 19 48 1 42 20 21 1 43 20 49 1 44 20 50 1 45 21 26 2 46 22 27 1 47 23 51 1 48 23 52 1 49 23 53 1 50 24 54 1 51 24 55 1 52 24 56 1 53 25 28 2 54 25 57 1 55 26 30 1 56 26 58 1 57 27 59 1 58 27 60 1 59 28 30 1 60 28 61 1 61 29 31 1 62 31 32 1 63 31 62 1 64 31 63 1 65 32 33 1 66 32 65 1 67 32 66 1 68 33 34 1 69 33 67 1 70 33 68 1 71 34 35 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @SUBSTRUCTURE 1 noname 1