@MOLECULE 50032820 64 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.4751 -10.4420 -4.1962 Cl 1 noname -0.0750 2 C1 4.4449 -11.5151 -3.4003 C.2 1 noname 0.0109 3 C2 3.1932 -11.0553 -2.8981 C.2 1 noname 0.0100 4 C3 4.8360 -12.8941 -3.2315 C.2 1 noname -0.0216 5 N1 2.8822 -9.7292 -3.0946 N.3 1 noname -0.1180 6 C4 2.3086 -11.9821 -2.2146 C.2 1 noname -0.0263 7 C5 3.9257 -13.7643 -2.5493 C.2 1 noname -0.0525 8 C6 1.6868 -9.1196 -2.6331 C.2 1 noname 0.1227 9 C7 2.6614 -13.3499 -2.0297 C.2 1 noname -0.0521 10 O1 0.8615 -9.7864 -1.9722 O.2 1 noname -0.2540 11 N2 1.4280 -7.7633 -2.9183 N.3 1 noname -0.1112 12 C8 0.2883 -7.1901 -2.4832 C.2 1 noname 0.0349 13 C9 -0.2208 -6.0235 -3.0261 C.2 1 noname 0.0472 14 C10 -0.6197 -7.5900 -1.4988 C.2 1 noname -0.0446 15 N3 -1.3741 -5.7960 -2.3760 N.2 1 noname -0.2784 16 N4 -1.6355 -6.7068 -1.4761 N.3 1 noname -0.0030 17 C11 -2.7535 -6.7633 -0.6487 C.2 1 noname 0.0011 18 C12 -3.7599 -5.7514 -0.7696 C.2 1 noname 0.0007 19 C13 -2.9635 -7.7960 0.3446 C.2 1 noname -0.0247 20 C14 -4.8867 -5.7853 0.0995 C.2 1 noname -0.0081 21 C15 -4.0841 -7.8514 1.2110 C.2 1 noname -0.0430 22 C16 -5.9705 -4.8269 0.0161 C.2 1 noname 0.0872 23 C17 -5.0414 -6.8134 1.0666 C.2 1 noname -0.0328 24 O2 -7.1649 -5.1772 0.1314 O.2 1 noname -0.2772 25 N5 -5.6101 -3.4681 -0.2033 N.3 1 noname -0.1261 26 C18 -6.4106 -2.5741 -0.8283 C.2 1 noname 0.0308 27 C19 -6.0284 -1.2752 -1.1180 C.2 1 noname 0.0440 28 C20 -7.7163 -2.7479 -1.2856 C.2 1 noname -0.0569 29 N6 -7.0775 -0.7038 -1.7343 N.2 1 noname -0.2885 30 N7 -8.0433 -1.5682 -1.7990 N.3 1 noname -0.0195 31 C21 -9.3269 -1.3516 -2.3336 C.3 1 noname -0.0229 32 C22 -10.0269 -0.1655 -1.6361 C.3 1 noname 0.0160 33 N8 -11.3680 0.0846 -2.1539 N.3 1 noname -0.3016 34 C23 -11.9630 1.1671 -1.3825 C.3 1 noname -0.0017 35 C24 -11.4019 0.6583 -3.5148 C.3 1 noname -0.0017 36 C25 -13.2310 1.4455 -2.2008 C.3 1 noname -0.0392 37 C26 -12.8214 1.2027 -3.6608 C.3 1 noname -0.0392 38 H1 5.7888 -13.2667 -3.6075 H 1 noname 0.0638 39 H2 3.5617 -9.1789 -3.6002 H 1 noname 0.1385 40 H3 1.3486 -11.6401 -1.8277 H 1 noname 0.0639 41 H4 4.2133 -14.8073 -2.4174 H 1 noname 0.0623 42 H5 1.9970 -14.0449 -1.5161 H 1 noname 0.0623 43 H6 2.0720 -7.1907 -3.4450 H 1 noname 0.1386 44 H7 0.2050 -5.4028 -3.8145 H 1 noname 0.0874 45 H8 -0.5466 -8.4602 -0.8465 H 1 noname 0.0831 46 H9 -3.6689 -4.9625 -1.5163 H 1 noname 0.0651 47 H10 -2.2238 -8.5899 0.4478 H 1 noname 0.0643 48 H11 -4.2030 -8.6470 1.9465 H 1 noname 0.0623 49 H12 -5.9176 -6.8057 1.7150 H 1 noname 0.0630 50 H13 -4.7182 -3.1111 0.1082 H 1 noname 0.1375 51 H14 -5.0761 -0.7912 -0.9009 H 1 noname 0.0873 52 H15 -8.3547 -3.6307 -1.2491 H 1 noname 0.0826 53 H16 -9.1513 -1.0762 -3.3735 H 1 noname 0.0503 54 H17 -9.8827 -2.2587 -2.0965 H 1 noname 0.0503 55 H18 -10.1753 -0.4487 -0.5941 H 1 noname 0.0447 56 H19 -9.4582 0.7315 -1.8815 H 1 noname 0.0447 57 H20 -12.2439 0.7670 -0.4083 H 1 noname 0.0430 58 H21 -11.2969 2.0275 -1.4469 H 1 noname 0.0430 59 H22 -10.7084 1.4991 -3.5304 H 1 noname 0.0430 60 H23 -11.2760 -0.1651 -4.2178 H 1 noname 0.0430 61 H24 -13.9707 0.6909 -1.9334 H 1 noname 0.0280 62 H25 -13.4690 2.5039 -2.0942 H 1 noname 0.0280 63 H26 -12.7659 2.1667 -4.1666 H 1 noname 0.0280 64 H27 -13.4500 0.4099 -4.0664 H 1 noname 0.0280 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 25 26 1 29 26 27 1 30 26 28 2 31 27 29 2 32 28 30 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 11 43 1 48 13 44 1 49 14 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 37 63 1 68 37 64 1 @SUBSTRUCTURE 1 noname 1