@MOLECULE 178340 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 5.8428 2.3547 -2.8690 O.2 1 noname -0.2883 2 C1 5.9619 2.5996 -4.0890 C.2 1 noname 0.0383 3 N1 7.2715 2.8714 -4.7247 N.3 1 noname -0.0608 4 C2 4.8144 2.6404 -5.0041 C.2 1 noname 0.0420 5 C3 7.7371 1.6949 -5.4909 C.3 1 noname 0.0353 6 C4 7.9784 4.0865 -4.6147 C.3 1 noname 0.0034 7 C5 4.7259 2.0290 -6.2914 C.2 1 noname 0.1075 8 C6 3.7069 3.3170 -4.4741 C.2 1 noname 0.0738 9 C7 7.0415 1.6165 -6.8720 C.3 1 noname 0.0843 10 C8 7.5605 5.0241 -5.7492 C.3 1 noname -0.0519 11 O2 5.6785 1.1356 -6.7625 O.3 1 noname -0.2253 12 N2 3.5902 2.2512 -7.0422 N.2 1 noname -0.2069 13 N3 2.6200 3.4417 -5.2577 N.2 1 noname -0.2357 14 C9 3.7306 3.8400 -3.1864 C.2 1 noname -0.0273 15 C10 7.8374 0.6886 -7.7920 C.3 1 noname -0.0342 16 C11 6.9684 3.0445 -7.4165 C.3 1 noname -0.0342 17 C12 2.5285 2.9713 -6.5429 C.2 1 noname 0.1040 18 C13 2.6180 4.5064 -2.6863 C.2 1 noname -0.0200 19 C14 4.8670 3.6965 -2.3988 C.2 1 noname -0.0200 20 N4 1.3869 3.2338 -7.2743 N.3 1 noname -0.0527 21 C15 2.6417 5.0293 -1.3986 C.2 1 noname -0.0248 22 C16 4.8907 4.2195 -1.1112 C.2 1 noname -0.0248 23 C17 1.4619 3.4921 -8.7210 C.3 1 noname 0.0325 24 C18 0.1224 3.2493 -6.5268 C.3 1 noname 0.0325 25 C19 3.7780 4.8859 -0.6111 C.2 1 noname -0.0064 26 C20 0.1996 4.2825 -9.2369 C.3 1 noname 0.0713 27 C21 -0.9698 4.1019 -7.2484 C.3 1 noname 0.0713 28 N5 3.8009 5.3900 0.6303 N.3 1 noname -0.1235 29 O3 -0.3288 5.0571 -8.1310 O.3 1 noname -0.3721 30 C22 -0.9920 3.3607 -9.5678 C.3 1 noname -0.0229 31 C23 -1.7652 3.2360 -8.2367 C.3 1 noname -0.0229 32 C24 4.9580 5.8049 1.1637 C.2 1 noname 0.1267 33 O4 6.0161 5.7217 0.5033 O.2 1 noname -0.2530 34 N6 4.9809 6.3091 2.4050 N.3 1 noname -0.0921 35 C25 6.1380 6.7240 2.9385 C.2 1 noname 0.0716 36 N7 6.1608 7.2282 4.1798 N.2 1 noname -0.2115 37 C26 7.3145 6.6315 2.2041 C.2 1 noname 0.0554 38 C27 7.3179 7.6431 4.7132 C.2 1 noname 0.0375 39 N8 8.4716 7.0465 2.7375 N.2 1 noname -0.2282 40 C28 8.4945 7.5506 3.9789 C.2 1 noname 0.0272 41 H1 8.7982 1.8651 -5.6730 H 1 noname 0.0465 42 H2 7.4151 0.8257 -4.9174 H 1 noname 0.0465 43 H3 7.6512 4.5262 -3.6725 H 1 noname 0.0433 44 H4 9.0265 3.8245 -4.7590 H 1 noname 0.0433 45 H5 7.2437 4.4347 -6.6096 H 1 noname 0.0243 46 H6 6.7350 5.6528 -5.4156 H 1 noname 0.0243 47 H7 8.4053 5.6528 -6.0307 H 1 noname 0.0243 48 H8 8.4287 -0.0008 -7.1893 H 1 noname 0.0260 49 H9 7.1497 0.1233 -8.4210 H 1 noname 0.0260 50 H10 8.5008 1.2822 -8.4210 H 1 noname 0.0260 51 H11 6.9323 3.7488 -6.5854 H 1 noname 0.0260 52 H12 7.8492 3.2465 -8.0259 H 1 noname 0.0260 53 H13 6.0716 3.1555 -8.0259 H 1 noname 0.0260 54 H14 1.7269 4.6188 -3.3039 H 1 noname 0.0630 55 H15 5.7395 3.1740 -2.7910 H 1 noname 0.0630 56 H16 1.7692 5.5519 -1.0065 H 1 noname 0.0639 57 H17 5.7818 4.1070 -0.4936 H 1 noname 0.0639 58 H18 2.3294 4.1395 -8.8483 H 1 noname 0.0462 59 H19 1.4447 2.5062 -9.1858 H 1 noname 0.0462 60 H20 -0.2204 2.2146 -6.5260 H 1 noname 0.0462 61 H21 0.3545 3.7473 -5.5854 H 1 noname 0.0462 62 H22 0.5002 4.8981 -10.0847 H 1 noname 0.0616 63 H23 -1.5826 4.6005 -6.4974 H 1 noname 0.0616 64 H24 2.9460 5.4572 1.1638 H 1 noname 0.1385 65 H25 -1.6317 3.8847 -10.2779 H 1 noname 0.0294 66 H26 -0.5935 2.3770 -9.8161 H 1 noname 0.0294 67 H27 -1.6940 2.2007 -7.9033 H 1 noname 0.0294 68 H28 -2.7426 3.6990 -8.3721 H 1 noname 0.0294 69 H29 4.1259 6.3763 2.9386 H 1 noname 0.1401 70 H30 7.3301 6.2265 1.1923 H 1 noname 0.0873 71 H31 7.3024 8.0481 5.7251 H 1 noname 0.0856 72 H32 9.4518 7.8791 4.3835 H 1 noname 0.0855 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 26 62 1 68 27 63 1 69 28 64 1 70 30 65 1 71 30 66 1 72 31 67 1 73 31 68 1 74 34 69 1 75 37 70 1 76 38 71 1 77 40 72 1 @SUBSTRUCTURE 1 noname 1