@MOLECULE 178426 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3247 2.3069 -7.6139 F 1 noname -0.1580 2 C1 0.8928 2.0033 -7.2703 C.2 1 noname 0.0539 3 C2 1.7033 1.2872 -8.1434 C.2 1 noname 0.0417 4 C3 1.3831 2.3950 -6.0300 C.2 1 noname 0.0296 5 N1 1.2307 0.9096 -9.3391 N.3 1 noname -0.1227 6 C4 3.0041 0.9628 -7.7763 C.2 1 noname -0.0114 7 C5 2.6839 2.0706 -5.6629 C.2 1 noname -0.0140 8 C6 2.0650 0.7836 -10.3800 C.2 1 noname 0.0398 9 C7 3.4944 1.3545 -6.5360 C.2 1 noname -0.0241 10 C8 3.1742 2.4623 -4.4226 C.2 1 noname 0.0740 11 O1 1.6241 0.4313 -11.4954 O.2 1 noname -0.2744 12 N2 3.3721 1.0351 -10.2253 N.3 1 noname -0.0585 13 N3 2.3570 2.5993 -3.3491 N.2 1 noname -0.2347 14 C9 4.5296 2.7320 -4.2266 C.2 1 noname 0.0430 15 C10 4.2501 0.9024 -11.3206 C.3 1 noname 0.0011 16 C11 2.7726 2.9817 -2.1040 C.2 1 noname 0.1042 17 C12 5.3728 2.5911 -5.4241 C.2 1 noname 0.0390 18 C13 5.0156 3.0799 -2.9429 C.2 1 noname 0.1077 19 C14 5.6737 1.2455 -10.8774 C.3 1 noname -0.0521 20 N4 4.1136 3.1890 -1.9135 N.2 1 noname -0.2059 21 N5 1.8133 3.1536 -1.1085 N.3 1 noname -0.0527 22 O2 5.4211 1.5628 -6.1332 O.2 1 noname -0.2882 23 N6 6.1512 3.8109 -5.6823 N.3 1 noname -0.0590 24 O3 6.3679 3.2418 -2.6227 O.3 1 noname -0.2253 25 C15 0.5164 3.7259 -1.4953 C.3 1 noname 0.0325 26 C16 2.0984 2.7218 0.2682 C.3 1 noname 0.0325 27 C17 7.4124 3.6216 -4.9636 C.3 1 noname 0.0355 28 C18 5.7657 4.9247 -6.4563 C.3 1 noname 0.0297 29 C19 7.2570 4.0329 -3.4655 C.3 1 noname 0.0843 30 C20 -0.3134 4.2667 -0.2699 C.3 1 noname 0.0713 31 C21 1.1087 3.3761 1.3139 C.3 1 noname 0.0713 32 C22 6.2015 4.7126 -7.9075 C.3 1 noname 0.0595 33 C23 8.6385 4.1151 -2.8132 C.3 1 noname -0.0342 34 C24 6.6114 5.4192 -3.5116 C.3 1 noname -0.0342 35 O4 0.6140 4.6298 0.7795 O.3 1 noname -0.3721 36 C25 -1.1565 3.1804 0.4223 C.3 1 noname -0.0229 37 C26 -0.2072 2.5925 1.4882 C.3 1 noname -0.0229 38 O5 5.8133 5.8343 -8.6869 O.3 1 noname -0.3832 39 C27 6.2177 5.6375 -10.0338 C.3 1 noname 0.0356 40 H1 0.7476 2.9565 -5.3453 H 1 noname 0.0660 41 H2 0.2455 0.7200 -9.4557 H 1 noname 0.1386 42 H3 3.6397 0.4013 -8.4610 H 1 noname 0.0640 43 H4 4.5145 1.1001 -6.2482 H 1 noname 0.0630 44 H5 3.6870 1.3170 -9.3079 H 1 noname 0.1323 45 H6 4.2222 -0.1543 -11.5863 H 1 noname 0.0430 46 H7 3.9280 1.6542 -12.0411 H 1 noname 0.0430 47 H8 5.7225 1.2572 -9.7886 H 1 noname 0.0243 48 H9 6.3650 0.4966 -11.2640 H 1 noname 0.0243 49 H10 5.9480 2.2270 -11.2640 H 1 noname 0.0243 50 H11 0.7686 4.5833 -2.1192 H 1 noname 0.0462 51 H12 -0.0391 2.8888 -1.9181 H 1 noname 0.0462 52 H13 1.9130 1.6477 0.2684 H 1 noname 0.0462 53 H14 3.0977 3.1024 0.4794 H 1 noname 0.0462 54 H15 7.6045 2.5491 -4.9941 H 1 noname 0.0465 55 H16 8.1155 4.3146 -5.4257 H 1 noname 0.0465 56 H17 4.6762 4.9335 -6.4265 H 1 noname 0.0459 57 H18 6.3289 5.7658 -6.0519 H 1 noname 0.0459 58 H19 -0.9197 5.1053 -0.6124 H 1 noname 0.0616 59 H20 1.6547 3.4988 2.2492 H 1 noname 0.0616 60 H21 7.2911 4.7026 -7.9349 H 1 noname 0.0579 61 H22 5.6384 3.8703 -8.3094 H 1 noname 0.0579 62 H23 8.5293 4.1086 -1.7287 H 1 noname 0.0260 63 H24 9.2382 3.2593 -3.1231 H 1 noname 0.0260 64 H25 9.1324 5.0361 -3.1231 H 1 noname 0.0260 65 H26 6.4449 5.7765 -2.4954 H 1 noname 0.0260 66 H27 7.2714 6.1101 -4.0362 H 1 noname 0.0260 67 H28 5.6578 5.3586 -4.0362 H 1 noname 0.0260 68 H29 -1.9788 3.6742 0.9401 H 1 noname 0.0294 69 H30 -1.3639 2.4003 -0.3102 H 1 noname 0.0294 70 H31 -0.0127 1.5529 1.2244 H 1 noname 0.0294 71 H32 -0.6137 2.8389 2.4690 H 1 noname 0.0294 72 H33 6.2802 4.5694 -10.2421 H 1 noname 0.0529 73 H34 5.4892 6.0960 -10.7026 H 1 noname 0.0529 74 H35 7.1940 6.0960 -10.1908 H 1 noname 0.0529 @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 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 21 25 1 27 21 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 31 1 33 27 29 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 35 1 41 32 38 1 42 36 37 1 43 38 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 9 43 1 48 12 44 1 49 15 45 1 50 15 46 1 51 19 47 1 52 19 48 1 53 19 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 36 68 1 73 36 69 1 74 37 70 1 75 37 71 1 76 39 72 1 77 39 73 1 78 39 74 1 @SUBSTRUCTURE 1 noname 1