@MOLECULE 222566 66 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0058 1.0579 -1.8131 Cl 1 noname -0.0310 2 C1 2.0190 1.2719 -0.4617 C.2 1 noname 0.0722 3 N1 1.8358 0.2539 0.4371 N.2 1 noname -0.2263 4 C2 1.3661 2.5036 -0.2354 C.2 1 noname 0.0397 5 C3 1.0611 0.3462 1.5709 C.2 1 noname 0.0708 6 S1 1.5435 3.8340 -1.3269 S.3 1 noname -0.0899 7 C4 0.5570 2.6015 0.9287 C.2 1 noname 0.0658 8 N2 0.4503 1.5453 1.7809 N.2 1 noname -0.2309 9 C5 0.8229 -0.7209 2.4767 C.2 1 noname -0.0181 10 C6 0.2648 3.7478 -2.5909 C.3 1 noname -0.0134 11 N3 -0.2149 3.6736 1.2514 N.3 1 noname -0.0856 12 C7 -0.0751 -0.5285 3.5852 C.2 1 noname -0.0123 13 C8 1.4554 -1.9841 2.2188 C.2 1 noname -0.0123 14 C9 0.3385 4.7777 2.0195 C.3 1 noname 0.0282 15 C10 -1.6373 3.5539 0.9898 C.3 1 noname 0.0282 16 C11 -0.3478 -1.6204 4.4434 C.2 1 noname -0.0219 17 C12 1.1876 -3.0832 3.0713 C.2 1 noname -0.0219 18 C13 -0.6551 5.2742 3.1247 C.3 1 noname 0.0599 19 C14 -2.4295 3.7074 2.3337 C.3 1 noname 0.0599 20 C15 0.2941 -2.8881 4.1699 C.2 1 noname -0.0038 21 O1 -1.6415 4.2469 3.4498 O.3 1 noname -0.3786 22 N4 0.1213 -4.0163 4.9366 N.3 1 noname -0.1236 23 C16 0.0406 -3.8880 6.3303 C.2 1 noname 0.1197 24 O2 0.3234 -2.7521 6.7689 O.2 1 noname -0.2544 25 N5 -0.3139 -4.8492 7.3351 N.3 1 noname -0.1327 26 C17 -0.5880 -4.4219 8.6506 C.2 1 noname -0.0526 27 C18 -0.7282 -5.4076 9.6873 C.2 1 noname -0.0357 28 C19 -0.7334 -3.0084 8.9954 C.2 1 noname -0.0357 29 C20 -0.9920 -4.9962 11.0362 C.2 1 noname -0.0585 30 C21 -0.9712 -2.5962 10.3276 C.2 1 noname -0.0585 31 C22 -1.1048 -3.5895 11.3462 C.2 1 noname -0.0308 32 N6 -1.3998 -3.1336 12.6567 N.3 1 noname -0.1347 33 C23 -2.5769 -3.6047 13.4039 C.3 1 noname 0.0122 34 C24 -0.5286 -2.1818 13.3307 C.3 1 noname 0.0122 35 C25 -3.4265 -2.5949 14.2320 C.3 1 noname 0.0065 36 C26 -1.1248 -0.7664 13.4813 C.3 1 noname 0.0065 37 S2 -2.9008 -0.8578 13.9628 S.3 1 noname -0.1592 38 H1 -0.7133 3.6817 -2.1143 H 1 noname 0.0347 39 H2 0.3068 4.6426 -3.2118 H 1 noname 0.0347 40 H3 0.4266 2.8667 -3.2118 H 1 noname 0.0347 41 H4 -0.5451 0.4368 3.7733 H 1 noname 0.0630 42 H5 2.1375 -2.1084 1.3777 H 1 noname 0.0630 43 H6 1.2100 4.3596 2.5233 H 1 noname 0.0459 44 H7 0.4613 5.5865 1.2991 H 1 noname 0.0459 45 H8 -1.8871 4.4009 0.3509 H 1 noname 0.0459 46 H9 -1.7808 2.5363 0.6266 H 1 noname 0.0459 47 H10 -1.0280 -1.4896 5.2850 H 1 noname 0.0639 48 H11 1.6551 -4.0505 2.8874 H 1 noname 0.0639 49 H12 -0.0836 5.4198 4.0414 H 1 noname 0.0580 50 H13 -1.2312 6.0987 2.7048 H 1 noname 0.0580 51 H14 -3.2035 4.4555 2.1620 H 1 noname 0.0580 52 H15 -2.7043 2.7032 2.6565 H 1 noname 0.0580 53 H16 0.0552 -4.9181 4.4866 H 1 noname 0.1385 54 H17 -0.3710 -5.8332 7.1149 H 1 noname 0.1385 55 H18 -0.6345 -6.4674 9.4505 H 1 noname 0.0639 56 H19 -0.6620 -2.2339 8.2318 H 1 noname 0.0639 57 H20 -1.1057 -5.7461 11.8190 H 1 noname 0.0639 58 H21 -1.0499 -1.5351 10.5644 H 1 noname 0.0639 59 H22 -3.2380 -3.9747 12.6202 H 1 noname 0.0443 60 H23 -2.1507 -4.2975 14.1295 H 1 noname 0.0443 61 H24 -0.4108 -2.5833 14.3372 H 1 noname 0.0443 62 H25 0.3376 -2.0913 12.6753 H 1 noname 0.0443 63 H26 -4.4307 -2.7293 13.8298 H 1 noname 0.0393 64 H27 -3.2099 -2.8768 15.2623 H 1 noname 0.0393 65 H28 -0.5471 -0.3365 14.2995 H 1 noname 0.0393 66 H29 -1.0404 -0.3505 12.4772 H 1 noname 0.0393 @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 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 10 38 1 43 10 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 22 53 1 58 25 54 1 59 27 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1