@MOLECULE 178425 71 75 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 -0.1228 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 0.0391 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 -0.2746 12 N2 3.3721 1.0351 -10.2253 N.3 1 noname -0.0605 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 -0.0076 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 N4 4.1136 3.1890 -1.9135 N.2 1 noname -0.2059 20 N5 1.8133 3.1536 -1.1085 N.3 1 noname -0.0527 21 O2 5.4211 1.5628 -6.1332 O.2 1 noname -0.2882 22 N6 6.1512 3.8109 -5.6823 N.3 1 noname -0.0590 23 O3 6.3679 3.2418 -2.6227 O.3 1 noname -0.2253 24 C14 0.5164 3.7259 -1.4953 C.3 1 noname 0.0325 25 C15 2.0984 2.7218 0.2682 C.3 1 noname 0.0325 26 C16 7.4124 3.6216 -4.9636 C.3 1 noname 0.0355 27 C17 5.7657 4.9247 -6.4563 C.3 1 noname 0.0297 28 C18 7.2570 4.0329 -3.4655 C.3 1 noname 0.0843 29 C19 -0.3134 4.2667 -0.2699 C.3 1 noname 0.0713 30 C20 1.1087 3.3761 1.3139 C.3 1 noname 0.0713 31 C21 6.2015 4.7126 -7.9075 C.3 1 noname 0.0595 32 C22 8.6385 4.1151 -2.8132 C.3 1 noname -0.0342 33 C23 6.6114 5.4192 -3.5116 C.3 1 noname -0.0342 34 O4 0.6140 4.6298 0.7795 O.3 1 noname -0.3721 35 C24 -1.1565 3.1804 0.4223 C.3 1 noname -0.0229 36 C25 -0.2072 2.5925 1.4882 C.3 1 noname -0.0229 37 O5 5.8133 5.8343 -8.6869 O.3 1 noname -0.3832 38 C26 6.2177 5.6375 -10.0338 C.3 1 noname 0.0356 39 H1 0.7476 2.9565 -5.3453 H 1 noname 0.0660 40 H2 0.2455 0.7200 -9.4557 H 1 noname 0.1386 41 H3 3.6397 0.4013 -8.4610 H 1 noname 0.0640 42 H4 4.5145 1.1001 -6.2482 H 1 noname 0.0630 43 H5 3.6870 1.3170 -9.3079 H 1 noname 0.1320 44 H6 4.4158 -0.1548 -11.5274 H 1 noname 0.0397 45 H7 3.8121 1.3798 -12.1972 H 1 noname 0.0397 46 H8 5.2010 1.3798 -11.0839 H 1 noname 0.0397 47 H9 0.7686 4.5833 -2.1192 H 1 noname 0.0462 48 H10 -0.0391 2.8888 -1.9181 H 1 noname 0.0462 49 H11 1.9130 1.6477 0.2684 H 1 noname 0.0462 50 H12 3.0977 3.1024 0.4794 H 1 noname 0.0462 51 H13 7.6045 2.5491 -4.9941 H 1 noname 0.0465 52 H14 8.1155 4.3146 -5.4257 H 1 noname 0.0465 53 H15 4.6762 4.9335 -6.4265 H 1 noname 0.0459 54 H16 6.3289 5.7658 -6.0519 H 1 noname 0.0459 55 H17 -0.9197 5.1053 -0.6124 H 1 noname 0.0616 56 H18 1.6547 3.4988 2.2492 H 1 noname 0.0616 57 H19 7.2911 4.7026 -7.9349 H 1 noname 0.0579 58 H20 5.6384 3.8703 -8.3094 H 1 noname 0.0579 59 H21 8.5293 4.1086 -1.7287 H 1 noname 0.0260 60 H22 9.2382 3.2593 -3.1231 H 1 noname 0.0260 61 H23 9.1324 5.0361 -3.1231 H 1 noname 0.0260 62 H24 6.4449 5.7765 -2.4954 H 1 noname 0.0260 63 H25 7.2714 6.1101 -4.0362 H 1 noname 0.0260 64 H26 5.6578 5.3586 -4.0362 H 1 noname 0.0260 65 H27 -1.9788 3.6742 0.9401 H 1 noname 0.0294 66 H28 -1.3639 2.4003 -0.3102 H 1 noname 0.0294 67 H29 -0.0127 1.5529 1.2244 H 1 noname 0.0294 68 H30 -0.6137 2.8389 2.4690 H 1 noname 0.0294 69 H31 6.2802 4.5694 -10.2421 H 1 noname 0.0529 70 H32 5.4892 6.0960 -10.7026 H 1 noname 0.0529 71 H33 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 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 19 1 25 20 24 1 26 20 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 28 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 30 34 1 40 31 37 1 41 35 36 1 42 37 38 1 43 4 39 1 44 5 40 1 45 6 41 1 46 9 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 33 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 38 69 1 74 38 70 1 75 38 71 1 @SUBSTRUCTURE 1 noname 1