@MOLECULE 119058027 72 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 -10.6932 -4.9949 12.6586 Cl 1 noname -0.0642 2 S1 1.0368 -0.7805 8.6333 S.3 1 noname -0.1544 3 F1 -9.7236 -7.6602 11.8897 F 1 noname -0.1617 4 O1 -2.5436 -0.8582 7.5846 O.2 1 noname -0.2756 5 O2 3.8061 -3.0993 6.3078 O.3 1 noname -0.2138 6 O3 -1.6023 -4.0060 7.9552 O.3 1 noname -0.2671 7 O4 1.6996 -2.3106 6.4215 O.2 1 noname -0.2494 8 N1 -0.9946 2.7612 9.6906 N.3 1 noname -0.3021 9 N2 -3.0839 -2.1502 9.4764 N.3 1 noname -0.1292 10 N3 4.3067 -0.2217 6.2779 N.3 1 noname -0.3187 11 N4 -5.6058 -4.9616 5.5504 N.2 1 noname -0.2507 12 N5 -8.0177 -3.6378 8.5222 N.3 1 noname 0.0048 13 N6 -7.6987 -4.2788 6.3027 N.2 1 noname -0.2411 14 C1 -0.6417 3.7579 10.7667 C.3 1 noname -0.0017 15 C2 -1.4630 3.2781 8.3566 C.3 1 noname -0.0017 16 C3 -0.8620 5.2755 10.5024 C.3 1 noname -0.0403 17 C4 -0.8158 4.6034 7.9011 C.3 1 noname -0.0403 18 C5 -0.8558 5.6933 8.9995 C.3 1 noname -0.0509 19 C6 0.0510 1.6870 9.6234 C.3 1 noname 0.0106 20 C7 -0.3657 0.3788 8.8961 C.3 1 noname 0.0258 21 C8 -1.5035 -0.2775 9.7097 C.3 1 noname 0.0347 22 C9 2.1899 0.0399 7.4696 C.3 1 noname 0.0185 23 C10 -2.4065 -1.0924 8.8047 C.2 1 noname 0.1307 24 C11 3.3866 -0.8764 7.2065 C.3 1 noname 0.1004 25 C12 -3.6887 -3.0650 8.6931 C.2 1 noname 0.0232 26 C13 2.9199 -2.1317 6.6252 C.2 1 noname 0.1441 27 C14 -5.1079 -3.0168 8.6842 C.2 1 noname 0.0163 28 C15 -2.9373 -3.8897 7.7918 C.2 1 noname 0.0504 29 C16 -5.7612 -3.7181 7.6231 C.2 1 noname -0.0132 30 C17 -4.9804 -4.4166 6.6334 C.2 1 noname 0.0534 31 C18 -3.5698 -4.5817 6.7371 C.2 1 noname 0.0340 32 C19 -7.1623 -3.7952 7.4671 C.2 1 noname 0.0433 33 C20 -6.9405 -4.8515 5.3333 C.2 1 noname 0.0472 34 C21 -8.3958 -4.6766 9.3413 C.2 1 noname -0.0240 35 C22 -1.3243 -5.0996 8.8173 C.3 1 noname 0.0424 36 C23 -9.2338 -4.3483 10.4524 C.2 1 noname -0.0097 37 C24 -8.0010 -6.0586 9.1267 C.2 1 noname -0.0392 38 C25 -9.7015 -5.3733 11.3474 C.2 1 noname 0.0349 39 C26 -8.4532 -7.0847 9.9958 C.2 1 noname -0.0008 40 C27 -9.3008 -6.7229 11.0925 C.2 1 noname 0.0270 41 H1 -1.1330 3.4763 11.6981 H 1 noname 0.0430 42 H2 -2.5472 3.3892 8.3703 H 1 noname 0.0430 43 H3 -1.2526 2.5305 7.5919 H 1 noname 0.0430 44 H4 0.4177 3.5873 10.9584 H 1 noname 0.0430 45 H5 -1.3242 4.9682 7.0086 H 1 noname 0.0279 46 H6 -1.7972 5.5927 10.9639 H 1 noname 0.0279 47 H7 -0.1020 5.8462 11.0361 H 1 noname 0.0279 48 H8 0.2359 4.3891 7.7110 H 1 noname 0.0279 49 H9 -1.6868 6.3721 8.8077 H 1 noname 0.0267 50 H10 0.0503 6.2758 8.8325 H 1 noname 0.0267 51 H11 0.3932 1.4495 10.6307 H 1 noname 0.0442 52 H12 0.8812 2.1155 9.0618 H 1 noname 0.0442 53 H13 -0.6889 0.6547 7.8867 H 1 noname 0.0434 54 H14 -2.0890 0.4968 10.2054 H 1 noname 0.0373 55 H15 -1.1310 -0.8822 10.5366 H 1 noname 0.0373 56 H16 1.6749 0.2435 6.5308 H 1 noname 0.0402 57 H17 2.5384 0.9771 7.9035 H 1 noname 0.0402 58 H18 3.9016 -1.0800 8.1453 H 1 noname 0.0580 59 H19 -3.1086 -2.2088 10.4443 H 1 noname 0.1371 60 H20 5.1061 -0.8338 6.1021 H 1 noname 0.1192 61 H21 3.8238 -0.0308 5.3976 H 1 noname 0.1192 62 H22 -5.6329 -2.5092 9.3964 H 1 noname 0.0648 63 H23 -3.0463 -5.1669 6.0860 H 1 noname 0.0673 64 H24 3.5372 -4.0410 6.3434 H 1 noname 0.2213 65 H25 -7.7277 -2.8875 9.0644 H 1 noname 0.1357 66 H26 -7.3616 -5.1889 4.4677 H 1 noname 0.1062 67 H27 -0.2464 -5.1934 8.9492 H 1 noname 0.0535 68 H28 -1.7953 -4.9280 9.7852 H 1 noname 0.0535 69 H29 -1.7180 -6.0167 8.3792 H 1 noname 0.0535 70 H30 -9.5028 -3.3775 10.6122 H 1 noname 0.0656 71 H31 -7.3922 -6.2934 8.3428 H 1 noname 0.0640 72 H32 -8.1816 -8.0560 9.8435 H 1 noname 0.0654 @BOND 1 1 38 1 2 2 20 1 3 2 22 1 4 3 40 1 5 4 23 2 6 5 26 1 7 5 64 1 8 6 28 1 9 6 35 1 10 7 26 2 11 8 14 1 12 8 15 1 13 8 19 1 14 9 23 1 15 9 25 1 16 9 59 1 17 24 10 1 18 10 60 1 19 10 61 1 20 11 30 1 21 11 33 2 22 12 32 1 23 12 34 1 24 12 65 1 25 13 32 2 26 13 33 1 27 14 16 1 28 14 41 1 29 14 44 1 30 15 17 1 31 15 42 1 32 15 43 1 33 16 18 1 34 16 46 1 35 16 47 1 36 17 18 1 37 17 45 1 38 17 48 1 39 18 49 1 40 18 50 1 41 19 20 1 42 19 51 1 43 19 52 1 44 20 21 1 45 20 53 1 46 21 23 1 47 21 54 1 48 21 55 1 49 22 24 1 50 22 56 1 51 22 57 1 52 24 26 1 53 24 58 1 54 25 27 1 55 25 28 2 56 27 29 2 57 27 62 1 58 28 31 1 59 29 30 1 60 29 32 1 61 30 31 2 62 31 63 1 63 33 66 1 64 34 36 2 65 34 37 1 66 35 67 1 67 35 68 1 68 35 69 1 69 36 38 1 70 36 70 1 71 37 39 2 72 37 71 1 73 38 40 2 74 39 40 1 75 39 72 1 @SUBSTRUCTURE 1 noname 1