@MOLECULE 115992 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2478 -7.8203 -1.7783 Cl 1 noname -0.0713 2 C1 -1.1456 -7.1497 -2.8652 C.2 1 noname 0.0351 3 C2 0.1797 -6.7828 -2.4767 C.2 1 noname 0.0289 4 C3 -1.4737 -6.9128 -4.2256 C.2 1 noname 0.0134 5 C4 0.5216 -7.1794 -1.0993 C.2 1 noname 0.0258 6 C5 1.1209 -6.1561 -3.3597 C.2 1 noname -0.0009 7 C6 -0.5392 -6.3325 -5.1763 C.2 1 noname -0.0049 8 O1 -0.2929 -7.8327 -0.4120 O.2 1 noname -0.2929 9 N1 1.8302 -6.8006 -0.5379 N.3 1 noname -0.0644 10 C7 0.7525 -5.9470 -4.7038 C.2 1 noname -0.0162 11 C8 -0.8458 -6.1017 -6.5798 C.2 1 noname 0.0475 12 C9 1.8165 -6.3316 0.8730 C.3 1 noname 0.0218 13 C10 3.1416 -7.1284 -1.1972 C.3 1 noname 0.0190 14 N2 0.1517 -5.5848 -7.4007 N.2 1 noname -0.2227 15 C11 -2.1199 -6.3538 -7.1981 C.2 1 noname 0.0402 16 C12 2.6816 -5.0481 0.8552 C.3 1 noname 0.0230 17 C13 3.9141 -5.7774 -1.2371 C.3 1 noname 0.0119 18 C14 -0.0186 -5.3044 -8.7235 C.2 1 noname 0.0454 19 C15 -3.1563 -6.8357 -6.5895 C.1 1 noname -0.0101 20 C16 -2.2823 -6.0578 -8.5642 C.2 1 noname 0.0369 21 N3 3.9740 -5.3188 0.1774 N.3 1 noname -0.2977 22 C17 3.1370 -4.5788 2.2268 C.3 1 noname -0.0351 23 N4 -1.2387 -5.5472 -9.2746 N.2 1 noname -0.2313 24 C18 -4.0257 -7.2819 -5.9034 C.1 1 noname -0.0269 25 C19 -3.5656 -6.2973 -9.2179 C.3 1 noname 0.0467 26 C20 4.7292 -4.0945 0.4067 C.3 1 noname -0.0013 27 C21 4.3707 -3.7400 1.8605 C.3 1 noname -0.0389 28 C22 -4.9649 -7.7682 -5.1334 C.2 1 noname -0.0258 29 C23 -3.3766 -7.2946 -10.3628 C.3 1 noname -0.0597 30 C24 -5.2745 -7.1577 -3.8827 C.2 1 noname 0.0129 31 C25 -5.7035 -8.8923 -5.6046 C.2 1 noname -0.0243 32 N5 -6.3178 -7.7200 -3.1849 N.2 1 noname -0.2633 33 C26 -6.7730 -9.4447 -4.8591 C.2 1 noname -0.0315 34 C27 -7.0574 -8.8079 -3.6149 C.2 1 noname 0.0173 35 N6 -8.0561 -9.2703 -2.8504 N.3 1 noname -0.1209 36 H1 -2.4774 -7.1857 -4.5514 H 1 noname 0.0645 37 H2 2.1054 -5.8422 -3.0131 H 1 noname 0.0631 38 H3 1.4703 -5.4846 -5.3814 H 1 noname 0.0629 39 H4 0.7900 -6.0533 1.1115 H 1 noname 0.0452 40 H5 2.3294 -7.0859 1.4697 H 1 noname 0.0452 41 H6 3.6755 -7.8086 -0.5337 H 1 noname 0.0449 42 H7 2.9218 -7.4274 -2.2222 H 1 noname 0.0449 43 H8 2.0684 -4.2946 0.3610 H 1 noname 0.0480 44 H9 4.9389 -5.9769 -1.5502 H 1 noname 0.0444 45 H10 3.3094 -5.0519 -1.7811 H 1 noname 0.0444 46 H11 0.7964 -4.8983 -9.3226 H 1 noname 0.1061 47 H12 2.3731 -3.9162 2.6339 H 1 noname 0.0283 48 H13 3.4635 -5.4489 2.7964 H 1 noname 0.0283 49 H14 -4.1995 -6.7722 -8.4690 H 1 noname 0.0329 50 H15 -3.8610 -5.3443 -9.6569 H 1 noname 0.0329 51 H16 5.7874 -4.3506 0.3549 H 1 noname 0.0430 52 H17 4.3201 -3.3313 -0.2554 H 1 noname 0.0430 53 H18 4.0680 -2.6930 1.8755 H 1 noname 0.0280 54 H19 5.1929 -4.0787 2.4908 H 1 noname 0.0280 55 H20 -3.4408 -8.3108 -9.9737 H 1 noname 0.0234 56 H21 -4.1552 -7.1417 -11.1101 H 1 noname 0.0234 57 H22 -2.3990 -7.1417 -10.8200 H 1 noname 0.0234 58 H23 -4.7376 -6.2996 -3.4782 H 1 noname 0.0853 59 H24 -5.4429 -9.3425 -6.5625 H 1 noname 0.0637 60 H25 -7.3399 -10.3032 -5.2192 H 1 noname 0.0656 61 H26 -8.7999 -8.6507 -2.5622 H 1 noname 0.1257 62 H27 -8.0650 -10.2382 -2.5622 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 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 17 21 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 1 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 22 47 1 52 22 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 33 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1