@MOLECULE 72941922 59 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.4783 11.8960 6.3117 Cl 1 noname -0.0806 2 S1 1.3134 -2.2151 -0.4543 S 1 noname -0.0852 3 O1 1.8299 6.4117 1.7871 O.3 1 noname -0.2612 4 O2 1.2861 -2.7585 -1.9483 O.2 1 noname -0.1931 5 O3 -0.0210 -2.6507 0.2926 O.2 1 noname -0.1931 6 O4 1.1290 3.8960 1.7513 O.2 1 noname -0.2664 7 O5 3.7818 -4.6628 1.0364 O.2 1 noname -0.2826 8 O6 2.3829 6.6282 4.3665 O.2 1 noname -0.2945 9 N1 1.7007 3.6615 -0.4691 N.3 1 noname -0.1300 10 N2 2.6409 -2.8569 0.3509 N.3 1 noname 0.1293 11 N3 0.4386 7.0767 10.1024 N.1 1 noname -0.1838 12 C1 1.4283 -0.4831 -0.4705 C.2 1 noname 0.0162 13 C2 2.3673 1.5157 0.5620 C.2 1 noname -0.0093 14 C3 1.7408 2.3042 -0.4663 C.2 1 noname 0.0015 15 C4 2.1111 0.1297 0.5880 C.2 1 noname 0.0150 16 C5 0.9169 0.2750 -1.5428 C.2 1 noname 0.0117 17 C6 1.0579 1.6741 -1.5400 C.2 1 noname -0.0136 18 C7 3.3244 2.0163 1.5952 C.3 1 noname 0.0079 19 C8 1.5195 4.3751 0.6588 C.2 1 noname 0.1429 20 C9 1.9427 5.7286 0.5500 C.3 1 noname 0.1272 21 C10 2.7941 -4.1853 0.4373 C.2 1 noname 0.1054 22 C11 2.1203 8.4550 2.9894 C.2 1 noname 0.0106 23 C12 1.9952 7.7741 1.7370 C.2 1 noname 0.0370 24 C13 1.8075 -5.0749 -0.1683 C.3 1 noname 0.0196 25 C14 1.9251 7.7903 4.2583 C.2 1 noname 0.0729 26 C15 1.2241 8.3688 5.3906 C.2 1 noname 0.0074 27 C16 2.3435 9.8563 2.9456 C.2 1 noname -0.0119 28 C17 2.0143 8.5463 0.5273 C.2 1 noname -0.0179 29 C18 1.1897 -5.9631 0.9135 C.3 1 noname -0.0570 30 C19 2.2421 10.5981 1.7476 C.2 1 noname -0.0596 31 C20 2.1213 9.9275 0.5311 C.2 1 noname -0.0350 32 C21 1.2065 7.7188 6.6551 C.2 1 noname 0.0269 33 C22 0.5428 9.6243 5.3262 C.2 1 noname 0.0245 34 C23 0.6447 8.3332 7.8097 C.2 1 noname 0.0183 35 C24 0.0712 10.3001 6.4733 C.2 1 noname 0.0148 36 C25 0.1290 9.6506 7.7235 C.2 1 noname 0.0332 37 C26 0.5288 7.6267 9.0987 C.1 1 noname 0.0631 38 H1 2.4341 -0.4606 1.3636 H 1 noname 0.0642 39 H2 0.4600 -0.1760 -2.3342 H 1 noname 0.0639 40 H3 0.6485 2.2252 -2.3094 H 1 noname 0.0640 41 H4 2.9134 1.8366 2.5887 H 1 noname 0.0280 42 H5 3.4831 3.0857 1.4557 H 1 noname 0.0280 43 H6 4.2746 1.4918 1.4948 H 1 noname 0.0280 44 H7 1.8247 4.1289 -1.3255 H 1 noname 0.1371 45 H8 1.3409 6.2380 -0.2026 H 1 noname 0.0670 46 H9 2.9508 5.7847 0.1392 H 1 noname 0.0670 47 H10 1.0253 -4.4814 -0.6416 H 1 noname 0.0358 48 H11 2.2932 -5.6997 -0.9178 H 1 noname 0.0358 49 H12 2.5361 10.3764 3.8096 H 1 noname 0.0631 50 H13 2.0076 8.1025 -0.3969 H 1 noname 0.0650 51 H14 0.4531 -6.6272 0.4613 H 1 noname 0.0235 52 H15 0.7039 -5.3383 1.6630 H 1 noname 0.0235 53 H16 1.9719 -6.5566 1.3868 H 1 noname 0.0235 54 H17 2.2280 11.6193 1.7581 H 1 noname 0.0622 55 H18 2.1296 10.4165 -0.3772 H 1 noname 0.0623 56 H19 1.6222 6.7876 6.7245 H 1 noname 0.0644 57 H20 0.3718 10.0839 4.4205 H 1 noname 0.0645 58 H21 -0.1992 10.1274 8.5633 H 1 noname 0.0652 59 H22 3.2964 -2.2658 0.7533 H 1 noname 0.1536 @BOND 1 1 35 1 2 2 4 2 3 2 5 2 4 2 10 1 5 2 12 1 6 3 20 1 7 3 23 1 8 6 19 2 9 7 21 2 10 8 25 2 11 9 14 1 12 9 19 1 13 9 44 1 14 10 21 1 15 10 59 1 16 11 37 3 17 12 15 2 18 12 16 1 19 13 14 2 20 13 15 1 21 13 18 1 22 14 17 1 23 15 38 1 24 16 17 2 25 16 39 1 26 17 40 1 27 18 41 1 28 18 42 1 29 18 43 1 30 19 20 1 31 20 45 1 32 20 46 1 33 21 24 1 34 22 23 1 35 22 25 1 36 22 27 2 37 23 28 2 38 24 29 1 39 24 47 1 40 24 48 1 41 25 26 1 42 26 32 1 43 26 33 2 44 27 30 1 45 27 49 1 46 28 31 1 47 28 50 1 48 29 51 1 49 29 52 1 50 29 53 1 51 30 31 2 52 30 54 1 53 31 55 1 54 32 34 2 55 32 56 1 56 33 35 1 57 33 57 1 58 34 36 1 59 34 37 1 60 35 36 2 61 36 58 1 @SUBSTRUCTURE 1 noname 1