@MOLECULE 71313647 76 79 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5438 -1.9528 -2.1924 Cl 1 noname -0.1147 2 O1 3.3450 -4.8606 -2.4582 O.3 1 noname -0.1960 3 O2 1.8238 -2.0793 1.7501 O.3 1 noname -0.3911 4 O3 4.8368 -6.8603 0.0909 O.2 1 noname -0.2773 5 O4 6.2797 -4.4345 -1.2691 O.3 1 noname -0.2014 6 O5 3.2120 -6.2474 -4.2328 O.2 1 noname -0.2532 7 O6 -3.7621 1.1291 -1.4582 O.2 1 noname -0.3034 8 O7 7.7773 -2.7733 -1.5333 O.2 1 noname -0.2537 9 C1 2.4796 -4.7097 -0.1610 C.3 1 noname 0.0104 10 C2 1.0546 -4.6497 -0.8453 C.3 1 noname -0.0276 11 C3 0.1508 -3.5303 -0.2661 C.3 1 noname -0.0146 12 C4 0.7845 -2.0786 -0.5555 C.3 1 noname 0.0861 13 C5 3.1644 -5.6699 -1.2543 C.3 1 noname 0.1465 14 C6 0.6562 -6.1401 -0.9728 C.3 1 noname -0.0436 15 C7 3.1126 -3.2838 0.0856 C.3 1 noname -0.0163 16 C8 2.0033 -6.7435 -1.4768 C.3 1 noname -0.0062 17 C9 2.1109 -2.0919 0.3496 C.3 1 noname 0.0753 18 C10 -0.3422 -0.8810 -0.3938 C.3 1 noname 0.0292 19 C11 -1.3499 -3.6629 -0.6144 C.3 1 noname -0.0445 20 C12 2.4749 -5.2583 1.3281 C.3 1 noname -0.0560 21 C13 -2.0542 -2.7081 0.3612 C.3 1 noname -0.0303 22 C14 -1.7551 -1.3740 -0.0900 C.2 1 noname -0.0285 23 C15 4.5940 -6.1062 -0.8831 C.2 1 noname 0.1757 24 C16 2.2107 -8.1733 -0.9629 C.3 1 noname -0.0593 25 C17 0.0589 0.1486 0.7057 C.3 1 noname -0.0505 26 C18 -0.4748 0.0174 -1.5898 C.2 1 noname -0.0385 27 C19 -2.8818 -0.6791 -0.4169 C.2 1 noname 0.0219 28 C20 5.8680 -5.7477 -1.5801 C.3 1 noname 0.1179 29 C21 -1.6187 0.5790 -1.9981 C.2 1 noname 0.0167 30 C22 3.4546 -5.1536 -3.7550 C.2 1 noname 0.1441 31 C23 -2.7700 0.3901 -1.2604 C.2 1 noname 0.0642 32 C24 3.8937 -4.0952 -4.6597 C.3 1 noname 0.0309 33 C25 2.6746 -3.3314 -5.1808 C.3 1 noname -0.0560 34 C26 7.4126 -3.9367 -1.8088 C.2 1 noname 0.1421 35 C27 8.2117 -4.7572 -2.7142 C.3 1 noname 0.0334 36 C28 8.3079 -4.0676 -4.0766 C.3 1 noname -0.0468 37 C29 9.1454 -4.9275 -5.0254 C.3 1 noname -0.0649 38 H1 1.0935 -4.3935 -1.9105 H 1 noname 0.0313 39 H2 0.1892 -3.7532 0.8063 H 1 noname 0.0325 40 H3 -0.1029 -6.2483 -1.7476 H 1 noname 0.0273 41 H4 0.3960 -6.5502 0.0030 H 1 noname 0.0273 42 H5 3.7693 -3.0291 -0.7462 H 1 noname 0.0300 43 H6 3.7981 -3.3520 0.9303 H 1 noname 0.0300 44 H7 1.8160 -6.8510 -2.5190 H 1 noname 0.0334 45 H8 2.6970 -1.1890 0.1748 H 1 noname 0.0619 46 H9 -1.6783 -4.6846 -0.4236 H 1 noname 0.0273 47 H10 -1.4986 -3.3898 -1.6591 H 1 noname 0.0273 48 H11 3.4934 -5.2641 1.7163 H 1 noname 0.0237 49 H12 1.8525 -4.6152 1.9503 H 1 noname 0.0237 50 H13 2.0756 -6.2725 1.3404 H 1 noname 0.0237 51 H14 -3.1307 -2.8735 0.3180 H 1 noname 0.0313 52 H15 -1.6442 -2.9147 1.3498 H 1 noname 0.0313 53 H16 1.3308 -8.7736 -1.1940 H 1 noname 0.0234 54 H17 2.3636 -8.1529 0.1161 H 1 noname 0.0234 55 H18 3.0852 -8.6096 -1.4457 H 1 noname 0.0234 56 H19 -0.7087 0.9189 0.7796 H 1 noname 0.0243 57 H20 0.1548 -0.3620 1.6640 H 1 noname 0.0243 58 H21 1.0113 0.6088 0.4424 H 1 noname 0.0243 59 H22 0.3057 0.2594 -2.1474 H 1 noname 0.0587 60 H23 2.6632 -2.0882 2.2557 H 1 noname 0.2105 61 H24 -3.8166 -0.9389 -0.1543 H 1 noname 0.0663 62 H25 5.7310 -5.8401 -2.6575 H 1 noname 0.0657 63 H26 6.6807 -6.3900 -1.2411 H 1 noname 0.0657 64 H27 -1.6444 1.1361 -2.8292 H 1 noname 0.0660 65 H28 4.4329 -4.5348 -5.4988 H 1 noname 0.0369 66 H29 4.5507 -3.4094 -4.1249 H 1 noname 0.0369 67 H30 3.0024 -2.5412 -5.8562 H 1 noname 0.0236 68 H31 2.0176 -4.0172 -5.7157 H 1 noname 0.0236 69 H32 2.1354 -2.8918 -4.3417 H 1 noname 0.0236 70 H33 7.7396 -5.7324 -2.8331 H 1 noname 0.0372 71 H34 9.2120 -4.8858 -2.3006 H 1 noname 0.0372 72 H35 7.3077 -3.9390 -4.4902 H 1 noname 0.0269 73 H36 8.7801 -3.0924 -3.9577 H 1 noname 0.0269 74 H37 9.2139 -4.4362 -5.9960 H 1 noname 0.0230 75 H38 8.6732 -5.9027 -5.1443 H 1 noname 0.0230 76 H39 10.1456 -5.0561 -4.6119 H 1 noname 0.0230 @BOND 1 12 1 1 2 13 2 1 3 2 30 1 4 17 3 1 5 3 60 1 6 4 23 2 7 5 28 1 8 5 34 1 9 6 30 2 10 7 31 2 11 8 34 2 12 9 10 1 13 9 13 1 14 9 15 1 15 9 20 1 16 10 11 1 17 10 14 1 18 10 38 1 19 11 12 1 20 11 19 1 21 11 39 1 22 12 17 1 23 12 18 1 24 13 16 1 25 13 23 1 26 14 16 1 27 14 40 1 28 14 41 1 29 15 17 1 30 15 42 1 31 15 43 1 32 16 24 1 33 16 44 1 34 17 45 1 35 18 22 1 36 18 25 1 37 18 26 1 38 19 21 1 39 19 46 1 40 19 47 1 41 20 48 1 42 20 49 1 43 20 50 1 44 21 22 1 45 21 51 1 46 21 52 1 47 22 27 2 48 23 28 1 49 24 53 1 50 24 54 1 51 24 55 1 52 25 56 1 53 25 57 1 54 25 58 1 55 26 29 2 56 26 59 1 57 27 31 1 58 27 61 1 59 28 62 1 60 28 63 1 61 29 31 1 62 29 64 1 63 30 32 1 64 32 33 1 65 32 65 1 66 32 66 1 67 33 67 1 68 33 68 1 69 33 69 1 70 34 35 1 71 35 36 1 72 35 70 1 73 35 71 1 74 36 37 1 75 36 72 1 76 36 73 1 77 37 74 1 78 37 75 1 79 37 76 1 @SUBSTRUCTURE 1 noname 1