@MOLECULE 115938 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4766 -1.0457 2.8177 Cl 1 noname -0.0713 2 C1 1.8394 -0.7120 3.0504 C.2 1 noname 0.0351 3 C2 1.3581 -0.1901 4.2887 C.2 1 noname 0.0289 4 C3 0.8855 -0.9399 2.0201 C.2 1 noname 0.0134 5 C4 2.3139 0.2188 5.3322 C.2 1 noname 0.0258 6 C5 -0.0172 0.0788 4.5655 C.2 1 noname -0.0010 7 C6 -0.5104 -0.6635 2.2355 C.2 1 noname -0.0049 8 O1 2.6051 -0.5435 6.2791 O.2 1 noname -0.2929 9 N1 2.9223 1.5784 5.2168 N.3 1 noname -0.0646 10 C7 -0.9502 -0.1511 3.5193 C.2 1 noname -0.0162 11 C8 -1.4893 -0.9022 1.1945 C.2 1 noname 0.0475 12 C9 3.5819 1.8999 6.5205 C.3 1 noname 0.0195 13 C10 2.1344 2.6719 4.5294 C.3 1 noname 0.0195 14 N2 -2.6068 -0.1003 1.2626 N.2 1 noname -0.2227 15 C11 -1.4175 -1.8954 0.1502 C.2 1 noname 0.0402 16 C12 2.7260 2.7978 7.4737 C.3 1 noname 0.0214 17 C13 1.7090 3.8872 5.4038 C.3 1 noname 0.0214 18 C14 -3.6808 -0.1995 0.4297 C.2 1 noname 0.0454 19 C15 -0.4468 -2.7619 -0.1079 C.1 1 noname -0.0101 20 C16 -2.5399 -1.9817 -0.6953 C.2 1 noname 0.0369 21 N3 1.5629 3.4841 6.8291 N.3 1 noname -0.0267 22 N4 -3.6139 -1.1596 -0.5369 N.2 1 noname -0.2313 23 C17 0.4185 -3.5607 -0.3741 C.1 1 noname -0.0269 24 C18 -2.5526 -2.9745 -1.7657 C.3 1 noname 0.0467 25 C19 0.4337 3.7265 7.5087 C.2 1 noname 0.0517 26 C20 1.3827 -4.4353 -0.6551 C.2 1 noname -0.0258 27 C21 -3.7332 -3.9266 -1.5642 C.3 1 noname -0.0597 28 O2 -0.5231 4.3016 6.9462 O.2 1 noname -0.2518 29 O3 0.3295 3.3495 8.8008 O.3 1 noname -0.2003 30 C22 2.6378 -4.3581 0.0259 C.2 1 noname 0.0129 31 C23 1.1937 -5.4676 -1.6326 C.2 1 noname -0.0243 32 C24 -0.8671 3.6064 9.5210 C.3 1 noname 0.0549 33 N5 3.6031 -5.2923 -0.3024 N.2 1 noname -0.2633 34 C25 2.2041 -6.4211 -1.9554 C.2 1 noname -0.0315 35 C26 -0.7237 3.0829 10.9515 C.3 1 noname -0.0409 36 C27 3.4285 -6.2876 -1.2413 C.2 1 noname 0.0173 37 N6 4.4294 -7.1443 -1.4857 N.3 1 noname -0.1209 38 H1 1.2259 -1.3285 1.0603 H 1 noname 0.0645 39 H2 -0.3427 0.4459 5.5388 H 1 noname 0.0631 40 H3 -2.0029 0.0654 3.7014 H 1 noname 0.0629 41 H4 3.6971 0.9379 7.0199 H 1 noname 0.0449 42 H5 4.4626 2.4832 6.2515 H 1 noname 0.0449 43 H6 2.8164 3.0714 3.7788 H 1 noname 0.0449 44 H7 1.2067 2.1897 4.2212 H 1 noname 0.0449 45 H8 2.2784 2.1280 8.2080 H 1 noname 0.0450 46 H9 3.3775 3.6081 7.8008 H 1 noname 0.0450 47 H10 2.5292 4.6048 5.3826 H 1 noname 0.0450 48 H11 0.7131 4.1879 5.0785 H 1 noname 0.0450 49 H12 -4.5472 0.4542 0.5312 H 1 noname 0.1061 50 H13 -2.7305 -2.4198 -2.6870 H 1 noname 0.0329 51 H14 -1.6377 -3.5549 -1.6471 H 1 noname 0.0329 52 H15 -3.9082 -4.0677 -0.4976 H 1 noname 0.0234 53 H16 -4.6249 -3.5023 -2.0257 H 1 noname 0.0234 54 H17 -3.5076 -4.8879 -2.0257 H 1 noname 0.0234 55 H18 2.8545 -3.6020 0.7804 H 1 noname 0.0853 56 H19 0.2386 -5.5302 -2.1539 H 1 noname 0.0637 57 H20 -0.9523 4.6921 9.5657 H 1 noname 0.0570 58 H21 -1.6383 3.0193 9.0223 H 1 noname 0.0570 59 H22 2.0503 -7.2019 -2.7002 H 1 noname 0.0656 60 H23 -0.7247 1.9929 10.9413 H 1 noname 0.0254 61 H24 0.2134 3.4414 11.3773 H 1 noname 0.0254 62 H25 -1.5577 3.4414 11.5549 H 1 noname 0.0254 63 H26 4.2379 -8.1317 -1.5779 H 1 noname 0.1257 64 H27 5.3754 -6.8027 -1.5779 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 2 33 26 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 32 35 1 38 33 36 2 39 34 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 24 50 1 54 24 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 30 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 66 37 63 1 67 37 64 1 @SUBSTRUCTURE 1 noname 1