@MOLECULE 178327 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.5119 1.6832 -3.5448 O.2 1 noname -0.2883 2 C1 5.7042 2.4748 -4.4929 C.2 1 noname 0.0383 3 N1 7.0216 2.7968 -5.0421 N.3 1 noname -0.0608 4 C2 4.6276 3.2040 -5.2005 C.2 1 noname 0.0420 5 C3 7.4416 1.8429 -6.0912 C.3 1 noname 0.0353 6 C4 7.8021 3.8923 -4.6192 C.3 1 noname 0.0034 7 C5 4.4605 2.8413 -6.5724 C.2 1 noname 0.1075 8 C6 3.7633 4.2181 -4.6177 C.2 1 noname 0.0738 9 C7 6.6240 1.9776 -7.3979 C.3 1 noname 0.0843 10 C8 7.4633 5.1184 -5.4694 C.3 1 noname -0.0519 11 O2 5.1922 1.8494 -7.2456 O.3 1 noname -0.2253 12 N2 3.4383 3.4140 -7.2698 N.2 1 noname -0.2069 13 N3 2.8032 4.6974 -5.4535 N.2 1 noname -0.2357 14 C9 3.7449 4.7472 -3.2519 C.2 1 noname -0.0274 15 C10 7.1220 0.9528 -8.4190 C.3 1 noname -0.0342 16 C11 6.8622 3.4064 -7.8906 C.3 1 noname -0.0342 17 C12 2.5762 4.3354 -6.7430 C.2 1 noname 0.1040 18 C13 2.7225 5.6755 -2.7769 C.2 1 noname -0.0200 19 C14 4.7384 4.2861 -2.3476 C.2 1 noname -0.0200 20 N4 1.5092 4.8883 -7.4272 N.3 1 noname -0.0527 21 C15 2.7110 6.1015 -1.4134 C.2 1 noname -0.0248 22 C16 4.7337 4.7039 -1.0057 C.2 1 noname -0.0248 23 C17 1.6894 5.1963 -8.8432 C.3 1 noname 0.0325 24 C18 0.2602 5.1973 -6.7027 C.3 1 noname 0.0325 25 C19 3.7364 5.6305 -0.5408 C.2 1 noname -0.0064 26 C20 0.6860 6.3009 -9.3492 C.3 1 noname 0.0713 27 C21 -0.5998 6.3011 -7.4301 C.3 1 noname 0.0713 28 N5 3.8205 6.0964 0.7529 N.3 1 noname -0.1241 29 O3 0.2822 7.1282 -8.2281 O.3 1 noname -0.3721 30 C22 -0.6622 5.7041 -9.7932 C.3 1 noname -0.0229 31 C23 -1.5258 5.7149 -8.5129 C.3 1 noname -0.0229 32 C24 5.1067 6.4206 1.3079 C.2 1 noname 0.1210 33 O4 6.0425 6.6206 0.5036 O.2 1 noname -0.2543 34 N6 5.4054 6.5334 2.6947 N.3 1 noname -0.1180 35 C25 6.6804 6.5997 3.1951 C.2 1 noname 0.0128 36 C26 6.7709 7.0305 4.5464 C.2 1 noname 0.0221 37 C27 7.8962 6.2726 2.4871 C.2 1 noname -0.0159 38 N7 8.0169 7.1299 5.1182 N.2 1 noname -0.2473 39 C28 9.1765 6.3782 3.1000 C.2 1 noname -0.0194 40 C29 9.1860 6.8262 4.4523 C.2 1 noname -0.0041 41 H1 8.4685 2.1182 -6.3316 H 1 noname 0.0465 42 H2 7.2232 0.8563 -5.6825 H 1 noname 0.0465 43 H3 7.4879 4.0919 -3.5947 H 1 noname 0.0433 44 H4 8.8338 3.6090 -4.8274 H 1 noname 0.0433 45 H5 7.2308 5.9600 -4.8169 H 1 noname 0.0243 46 H6 8.3167 5.3714 -6.0985 H 1 noname 0.0243 47 H7 6.6011 4.8973 -6.0985 H 1 noname 0.0243 48 H8 7.5400 0.0925 -7.8962 H 1 noname 0.0260 49 H9 6.2899 0.6289 -9.0442 H 1 noname 0.0260 50 H10 7.8908 1.4068 -9.0442 H 1 noname 0.0260 51 H11 6.9732 4.0721 -7.0347 H 1 noname 0.0260 52 H12 7.7694 3.4361 -8.4940 H 1 noname 0.0260 53 H13 6.0137 3.7288 -8.4940 H 1 noname 0.0260 54 H14 1.9555 6.0566 -3.4512 H 1 noname 0.0630 55 H15 5.5155 3.6018 -2.6883 H 1 noname 0.0630 56 H16 1.9349 6.7729 -1.0459 H 1 noname 0.0639 57 H17 5.4962 4.3130 -0.3319 H 1 noname 0.0639 58 H18 2.6953 5.6106 -8.9109 H 1 noname 0.0462 59 H19 1.4458 4.2690 -9.3617 H 1 noname 0.0462 60 H20 -0.3138 4.2709 -6.7254 H 1 noname 0.0462 61 H21 0.5847 5.6142 -5.7493 H 1 noname 0.0462 62 H22 1.1803 6.8783 -10.1305 H 1 noname 0.0616 63 H23 -1.1370 6.8692 -6.6707 H 1 noname 0.0616 64 H24 2.9643 6.1972 1.2790 H 1 noname 0.1385 65 H25 -1.1130 6.3933 -10.5073 H 1 noname 0.0294 66 H26 -0.4908 4.6646 -10.0729 H 1 noname 0.0294 67 H27 -1.7391 4.6803 -8.2444 H 1 noname 0.0294 68 H28 -2.3444 6.4178 -8.6674 H 1 noname 0.0294 69 H29 4.6580 6.5690 3.3732 H 1 noname 0.1385 70 H30 5.8918 7.2826 5.1394 H 1 noname 0.0856 71 H31 7.8458 5.9336 1.4524 H 1 noname 0.0640 72 H32 10.0941 6.1310 2.5660 H 1 noname 0.0639 73 H33 10.1227 6.9408 4.9978 H 1 noname 0.0839 @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 36 70 1 76 37 71 1 77 39 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1