@MOLECULE 50343211 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.9077 0.7370 -4.3601 Cl 1 noname -0.0365 2 C1 -7.7037 1.4081 -3.0327 C.2 1 noname 0.0514 3 N1 -8.2788 2.6462 -3.1632 N.2 1 noname -0.2212 4 C2 -7.7542 0.6720 -1.8223 C.2 1 noname 0.0422 5 C3 -8.9437 3.2760 -2.1358 C.2 1 noname 0.0004 6 N2 -7.1871 -0.5337 -1.6801 N.3 1 noname 0.0936 7 C4 -8.4620 1.3261 -0.7665 C.2 1 noname -0.0067 8 C5 -9.0731 2.6240 -0.8608 C.2 1 noname -0.0061 9 S1 -5.6051 -0.3489 -1.1456 S 1 noname -0.0958 10 C6 -9.7581 3.2329 0.2501 C.2 1 noname -0.0241 11 O1 -5.6037 -0.0693 0.4196 O.2 1 noname -0.1951 12 O2 -4.9293 0.8749 -1.9032 O.2 1 noname -0.1951 13 C7 -4.7129 -1.7942 -1.4741 C.2 1 noname 0.0187 14 C8 -10.8799 4.1072 -0.0078 C.2 1 noname 0.0037 15 C9 -9.3437 2.9847 1.6111 C.2 1 noname -0.0269 16 C10 -5.0104 -2.9657 -0.7877 C.2 1 noname 0.0116 17 C11 -3.6987 -1.7840 -2.4245 C.2 1 noname 0.0061 18 C12 -11.4938 4.6719 1.1101 C.2 1 noname 0.0470 19 C13 -9.9914 3.5371 2.7447 C.2 1 noname -0.0038 20 C14 -4.2935 -4.1270 -1.0516 C.2 1 noname -0.0292 21 C15 -2.9818 -2.9452 -2.6884 C.2 1 noname -0.0368 22 S2 -12.8488 5.7754 1.3082 S.3 1 noname -0.1498 23 C16 -11.0842 4.3849 2.4423 C.2 1 noname 0.0369 24 C17 -3.2792 -4.1167 -2.0020 C.2 1 noname -0.0306 25 C18 -4.6059 -5.3575 -0.3306 C.3 1 noname 0.0177 26 C19 -12.8736 5.7960 3.0778 C.2 1 noname 0.1124 27 N3 -11.8303 4.9804 3.4181 N.2 1 noname -0.1908 28 C20 -5.6688 -6.1438 -1.1005 C.3 1 noname -0.0561 29 C21 -5.1364 -5.0118 1.0623 C.3 1 noname -0.0561 30 C22 -3.3399 -6.2063 -0.1979 C.3 1 noname -0.0561 31 N4 -13.7133 6.4532 3.8893 N.3 1 noname -0.0936 32 C23 -13.5793 6.3492 5.2185 C.2 1 noname 0.1372 33 O3 -14.3626 6.9623 5.9755 O.2 1 noname -0.2752 34 C24 -12.5183 5.5200 5.7826 C.3 1 noname 0.0099 35 H1 -9.3574 4.2661 -2.3271 H 1 noname 0.0846 36 H2 -7.7677 -1.3291 -1.9044 H 1 noname 0.1507 37 H3 -8.5417 0.7950 0.1821 H 1 noname 0.0647 38 H4 -11.2494 4.3322 -1.0083 H 1 noname 0.0644 39 H5 -8.4858 2.3380 1.7950 H 1 noname 0.0629 40 H6 -5.8058 -2.9737 -0.0424 H 1 noname 0.0642 41 H7 -3.4654 -0.8653 -2.9628 H 1 noname 0.0639 42 H8 -9.6747 3.3268 3.7662 H 1 noname 0.0646 43 H9 -2.1864 -2.9372 -3.4337 H 1 noname 0.0623 44 H10 -2.7171 -5.0274 -2.2089 H 1 noname 0.0625 45 H11 -6.3370 -6.6381 -0.3952 H 1 noname 0.0239 46 H12 -6.2427 -5.4614 -1.7273 H 1 noname 0.0239 47 H13 -5.1841 -6.8923 -1.7273 H 1 noname 0.0239 48 H14 -5.3451 -5.9307 1.6100 H 1 noname 0.0239 49 H15 -4.3894 -4.4291 1.6013 H 1 noname 0.0239 50 H16 -6.0528 -4.4291 0.9677 H 1 noname 0.0239 51 H17 -3.1133 -6.3582 0.8574 H 1 noname 0.0239 52 H18 -3.4979 -7.1719 -0.6783 H 1 noname 0.0239 53 H19 -2.5066 -5.6934 -0.6783 H 1 noname 0.0239 54 H20 -14.4473 7.0268 3.4991 H 1 noname 0.1394 55 H21 -12.5671 5.5581 6.8708 H 1 noname 0.0324 56 H22 -12.6459 4.4901 5.4491 H 1 noname 0.0324 57 H23 -11.5498 5.8925 5.4491 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 24 1 28 22 26 1 29 23 27 1 30 25 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 27 2 35 31 32 1 36 32 33 2 37 32 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 21 43 1 47 24 44 1 48 28 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 34 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1