@MOLECULE 178248 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.5117 1.6815 -3.5434 O.2 1 noname -0.2883 2 C1 5.7057 2.4728 -4.4914 C.2 1 noname 0.0383 3 N1 7.0262 2.8002 -5.0372 N.3 1 noname -0.0608 4 C2 4.6308 3.1985 -5.2058 C.2 1 noname 0.0420 5 C3 7.4504 1.8430 -6.0832 C.3 1 noname 0.0353 6 C4 7.8019 3.8992 -4.6148 C.3 1 noname 0.0034 7 C5 4.4685 2.8361 -6.5776 C.2 1 noname 0.1075 8 C6 3.7619 4.2093 -4.6249 C.2 1 noname 0.0738 9 C7 6.6372 1.9783 -7.3929 C.3 1 noname 0.0843 10 C8 7.4616 5.1220 -5.4691 C.3 1 noname -0.0519 11 O2 5.2040 1.8468 -7.2474 O.3 1 noname -0.2253 12 N2 3.4475 3.4068 -7.2776 N.2 1 noname -0.2069 13 N3 2.8029 4.6859 -5.4636 N.2 1 noname -0.2357 14 C9 3.7414 4.7369 -3.2578 C.2 1 noname -0.0273 15 C10 7.1420 0.9571 -8.4144 C.3 1 noname -0.0342 16 C11 6.8743 3.4087 -7.8815 C.3 1 noname -0.0342 17 C12 2.5809 4.3251 -6.7530 C.2 1 noname 0.1040 18 C13 2.7120 5.6612 -2.7907 C.2 1 noname -0.0200 19 C14 4.7325 4.2839 -2.3455 C.2 1 noname -0.0200 20 N4 1.5146 4.8764 -7.4411 N.3 1 noname -0.0527 21 C15 2.6860 6.0855 -1.4248 C.2 1 noname -0.0248 22 C16 4.7113 4.7012 -1.0036 C.2 1 noname -0.0248 23 C17 1.6993 5.1866 -8.8560 C.3 1 noname 0.0325 24 C18 0.2629 5.1812 -6.7203 C.3 1 noname 0.0325 25 C19 3.7041 5.6186 -0.5419 C.2 1 noname -0.0064 26 C20 0.6947 6.2891 -9.3641 C.3 1 noname 0.0713 27 C21 -0.5973 6.2840 -7.4492 C.3 1 noname 0.0713 28 N5 3.7781 6.0757 0.7593 N.3 1 noname -0.1235 29 O3 0.2854 7.1141 -8.2434 O.3 1 noname -0.3721 30 C22 -0.6507 5.6894 -9.8130 C.3 1 noname -0.0229 31 C23 -1.5183 5.6965 -8.5353 C.3 1 noname -0.0229 32 C24 5.0657 6.4157 1.3065 C.2 1 noname 0.1257 33 O4 5.9841 6.6499 0.4915 O.2 1 noname -0.2532 34 N6 5.3899 6.5100 2.6883 N.3 1 noname -0.0994 35 C25 6.6784 6.5724 3.1565 C.2 1 noname 0.0367 36 N7 6.7722 6.9891 4.4649 N.2 1 noname -0.2306 37 C26 7.8766 6.2418 2.4245 C.2 1 noname -0.0020 38 C27 7.9516 7.1343 5.1595 C.2 1 noname 0.0031 39 C28 9.1126 6.3787 3.1198 C.2 1 noname -0.0347 40 C29 9.1582 6.8235 4.4752 C.2 1 noname -0.0294 41 H1 8.4786 2.1165 -6.3201 H 1 noname 0.0465 42 H2 7.2291 0.8571 -5.6744 H 1 noname 0.0465 43 H3 7.4842 4.1004 -3.5918 H 1 noname 0.0433 44 H4 8.8351 3.6187 -4.8194 H 1 noname 0.0433 45 H5 7.2269 5.9652 -4.8194 H 1 noname 0.0243 46 H6 8.3151 5.3746 -6.0983 H 1 noname 0.0243 47 H7 6.6003 4.8974 -6.0983 H 1 noname 0.0243 48 H8 7.5658 0.0996 -7.8919 H 1 noname 0.0260 49 H9 6.3120 0.6279 -9.0396 H 1 noname 0.0260 50 H10 7.9076 1.4165 -9.0396 H 1 noname 0.0260 51 H11 6.9842 4.0721 -7.0237 H 1 noname 0.0260 52 H12 7.7817 3.4410 -8.4845 H 1 noname 0.0260 53 H13 6.0257 3.7320 -8.4845 H 1 noname 0.0260 54 H14 1.9508 6.0404 -3.4725 H 1 noname 0.0630 55 H15 5.5192 3.6074 -2.6795 H 1 noname 0.0630 56 H16 1.9039 6.7530 -1.0631 H 1 noname 0.0639 57 H17 5.4718 4.3154 -0.3246 H 1 noname 0.0639 58 H18 2.7043 5.6037 -8.9195 H 1 noname 0.0462 59 H19 1.4602 4.2593 -9.3766 H 1 noname 0.0462 60 H20 -0.3086 4.2535 -6.7462 H 1 noname 0.0462 61 H21 0.5834 5.5975 -5.7653 H 1 noname 0.0462 62 H22 1.1900 6.8684 -10.1433 H 1 noname 0.0616 63 H23 -1.1383 6.8503 -6.6911 H 1 noname 0.0616 64 H24 2.9231 6.1581 1.2906 H 1 noname 0.1385 65 H25 -1.1011 6.3783 -10.5275 H 1 noname 0.0294 66 H26 -0.4758 4.6507 -10.0933 H 1 noname 0.0294 67 H27 -1.7296 4.6610 -8.2685 H 1 noname 0.0294 68 H28 -2.3384 6.3973 -8.6916 H 1 noname 0.0294 69 H29 4.6569 6.5343 3.3827 H 1 noname 0.1400 70 H30 7.8492 5.9026 1.3890 H 1 noname 0.0656 71 H31 7.9312 7.4766 6.1941 H 1 noname 0.0839 72 H32 10.0424 6.1383 2.6042 H 1 noname 0.0624 73 H33 10.1147 6.9259 4.9879 H 1 noname 0.0638 @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 39 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1