@MOLECULE 101827039 90 98 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.9548 5.0265 -3.6490 Cl 1 noname -0.0504 2 Cl2 6.9723 7.3579 2.1463 Cl 1 noname -0.0504 3 Cl3 -1.0630 9.4131 3.6172 Cl 1 noname 0.0070 4 Cl4 3.8724 -3.5231 4.8585 Cl 1 noname 0.0070 5 Cl5 -5.7669 7.2398 2.8182 Cl 1 noname 0.0070 6 Cl6 -0.5070 -5.3907 2.6629 Cl 1 noname 0.0070 7 S1 3.1987 10.5139 0.5984 S 1 noname -0.0321 8 S2 7.9377 0.6798 -2.0379 S 1 noname -0.0321 9 S3 -3.1259 11.8722 -0.8897 S 1 noname -0.0435 10 S4 5.3036 -5.1606 -0.2293 S 1 noname -0.0435 11 O1 7.6794 3.5773 -1.2317 O.3 1 noname -0.1675 12 O2 5.2570 8.4317 -0.1659 O.3 1 noname -0.1675 13 O3 6.7966 1.4209 -3.0403 O.3 1 noname -0.1461 14 O4 1.7873 9.8235 1.2209 O.3 1 noname -0.1461 15 O5 3.0328 12.0939 0.5360 O.2 1 noname -0.1651 16 O6 4.4274 10.1467 1.5383 O.2 1 noname -0.1651 17 O7 9.4004 0.9997 -2.5728 O.2 1 noname -0.1651 18 O8 7.7042 -0.8930 -2.0414 O.2 1 noname -0.1651 19 O9 6.5940 -5.9385 0.5363 O.3 1 noname -0.1478 20 O10 -2.6842 13.2688 -0.0468 O.3 1 noname -0.1478 21 O11 5.3543 -5.4609 -1.7898 O.2 1 noname -0.1675 22 O12 -3.7869 12.2776 -2.2778 O.2 1 noname -0.1675 23 O13 -4.1718 11.0412 -0.0273 O.2 1 noname -0.1675 24 O14 3.9315 -5.6964 0.3692 O.2 1 noname -0.1675 25 N1 7.1628 4.4895 1.3207 N.2 1 noname -0.2003 26 N2 5.5097 7.3949 -2.7392 N.2 1 noname -0.2003 27 N3 1.8087 11.3269 -1.9177 N.3 1 noname -0.0102 28 N4 7.9644 -0.9077 0.5042 N.3 1 noname -0.0102 29 N5 -2.9929 8.9308 -0.9105 N.3 1 noname 0.0461 30 N6 3.0647 -3.2606 -0.0135 N.3 1 noname 0.0461 31 N7 1.4329 -4.2474 1.3095 N.2 1 noname -0.1729 32 N8 -4.2364 8.1601 0.8913 N.2 1 noname -0.1729 33 N9 3.3716 -3.4207 2.2815 N.2 1 noname -0.1729 34 N10 -2.1540 9.1222 1.2450 N.2 1 noname -0.1729 35 N11 1.7399 -4.4074 3.6045 N.2 1 noname -0.1688 36 N12 -3.3975 8.3515 3.0469 N.2 1 noname -0.1688 37 C1 4.4720 8.8963 -1.2229 C.2 1 noname 0.1127 38 C2 7.5824 2.6759 -0.1747 C.2 1 noname 0.1127 39 C3 6.0369 7.3026 -0.4175 C.2 1 noname 0.0672 40 C4 7.2690 4.8631 -0.9582 C.2 1 noname 0.0672 41 C5 6.1136 6.7791 -1.7526 C.2 1 noname 0.0813 42 C6 7.1295 5.3462 0.3510 C.2 1 noname 0.0813 43 C7 3.4869 9.9009 -0.9934 C.2 1 noname 0.0605 44 C8 7.7682 1.2843 -0.4258 C.2 1 noname 0.0605 45 C9 4.6597 8.3810 -2.5560 C.2 1 noname 0.0288 46 C10 7.4060 3.1753 1.1655 C.2 1 noname 0.0288 47 C11 2.7448 10.3877 -2.1108 C.2 1 noname 0.0595 48 C12 7.8093 0.4089 0.6993 C.2 1 noname 0.0595 49 C13 6.7730 5.5750 -2.0641 C.2 1 noname 0.0801 50 C14 6.7082 6.6362 0.6446 C.2 1 noname 0.0801 51 C15 3.9427 8.8802 -3.6775 C.2 1 noname 0.0243 52 C16 7.4714 2.3050 2.2917 C.2 1 noname 0.0243 53 C17 7.6869 0.9159 2.0409 C.2 1 noname -0.0296 54 C18 2.9789 9.8950 -3.4299 C.2 1 noname -0.0296 55 C19 0.6303 10.7389 -1.6706 C.2 1 noname -0.0243 56 C20 6.7619 -1.4852 0.3771 C.2 1 noname -0.0243 57 C21 -0.4986 11.5155 -1.4369 C.2 1 noname 0.0224 58 C22 6.6679 -2.8558 0.1657 C.2 1 noname 0.0224 59 C23 -1.7210 10.9055 -1.1805 C.2 1 noname 0.0243 60 C24 5.4206 -3.4548 0.0339 C.2 1 noname 0.0243 61 C25 0.5367 9.3522 -1.6478 C.2 1 noname -0.0203 62 C26 5.6085 -0.7136 0.4568 C.2 1 noname -0.0203 63 C27 4.2672 -2.6832 0.1136 C.2 1 noname 0.0259 64 C28 -1.8145 9.5189 -1.1577 C.2 1 noname 0.0259 65 C29 4.3611 -1.3126 0.3250 C.2 1 noname -0.0292 66 C30 -0.6857 8.7422 -1.3914 C.2 1 noname -0.0292 67 C31 2.6231 -3.6429 1.1925 C.2 1 noname 0.1169 68 C32 -3.1278 8.7377 0.4086 C.2 1 noname 0.1169 69 C33 -2.2889 8.9291 2.5641 C.2 1 noname 0.1228 70 C34 2.9300 -3.8029 3.4875 C.2 1 noname 0.1228 71 C35 0.9913 -4.6297 2.5156 C.2 1 noname 0.1228 72 C36 -4.3712 7.9670 2.2105 C.2 1 noname 0.1228 73 H1 7.3682 2.6611 3.2419 H 1 noname 0.0646 74 H2 4.1126 8.5256 -4.6187 H 1 noname 0.0646 75 H3 7.7555 0.2703 2.8277 H 1 noname 0.0640 76 H4 2.4444 10.2784 -4.2095 H 1 noname 0.0640 77 H5 8.4302 -1.2942 1.2622 H 1 noname 0.1342 78 H6 1.7347 11.8779 -2.7126 H 1 noname 0.1342 79 H7 7.5143 -3.4220 0.1072 H 1 noname 0.0657 80 H8 -0.4299 12.5331 -1.4536 H 1 noname 0.0657 81 H9 1.3651 8.7823 -1.8192 H 1 noname 0.0639 82 H10 5.6774 0.2922 0.6119 H 1 noname 0.0639 83 H11 3.5147 -0.7463 0.3834 H 1 noname 0.0640 84 H12 -0.7543 7.7246 -1.3747 H 1 noname 0.0640 85 H13 -3.0301 8.0762 -1.3679 H 1 noname 0.1373 86 H14 2.4407 -2.6265 -0.4002 H 1 noname 0.1373 87 H15 5.8956 1.2361 -2.7021 H 1 noname 0.2388 88 H16 1.3274 10.4762 1.7891 H 1 noname 0.2388 89 H17 6.4848 -5.8732 1.5080 H 1 noname 0.2388 90 H18 -2.2431 13.0185 0.7917 H 1 noname 0.2388 @BOND 1 1 49 1 2 2 50 1 3 3 69 1 4 4 70 1 5 5 72 1 6 6 71 1 7 7 14 1 8 7 15 2 9 7 16 2 10 7 43 1 11 8 13 1 12 8 17 2 13 8 18 2 14 8 44 1 15 9 20 1 16 9 22 2 17 9 23 2 18 9 59 1 19 10 19 1 20 10 21 2 21 10 24 2 22 10 60 1 23 11 38 1 24 11 40 1 25 12 37 1 26 12 39 1 27 13 87 1 28 14 88 1 29 19 89 1 30 20 90 1 31 25 42 2 32 25 46 1 33 26 41 2 34 26 45 1 35 27 47 1 36 27 55 1 37 27 78 1 38 28 48 1 39 28 56 1 40 28 77 1 41 29 64 1 42 29 68 1 43 29 85 1 44 30 63 1 45 30 67 1 46 30 86 1 47 31 67 2 48 31 71 1 49 32 68 2 50 32 72 1 51 33 67 1 52 33 70 2 53 34 68 1 54 34 69 2 55 35 70 1 56 35 71 2 57 36 69 1 58 36 72 2 59 37 43 1 60 37 45 2 61 38 44 1 62 38 46 2 63 39 41 1 64 39 50 2 65 40 42 1 66 40 49 2 67 41 49 1 68 42 50 1 69 43 47 2 70 44 48 2 71 45 51 1 72 46 52 1 73 47 54 1 74 48 53 1 75 51 54 2 76 51 74 1 77 52 53 2 78 52 73 1 79 53 75 1 80 54 76 1 81 55 57 2 82 55 61 1 83 56 58 2 84 56 62 1 85 57 59 1 86 57 80 1 87 58 60 1 88 58 79 1 89 59 64 2 90 60 63 2 91 61 66 2 92 61 81 1 93 62 65 2 94 62 82 1 95 63 65 1 96 64 66 1 97 65 83 1 98 66 84 1 @SUBSTRUCTURE 1 noname 1