@MOLECULE 172281 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 5.7447 -1.1497 2.5221 F 1 noname -0.1570 2 C1 4.4498 -1.0520 2.6011 C.2 1 noname 0.0637 3 C2 3.8143 -0.3532 3.6778 C.2 1 noname 0.0393 4 C3 3.5966 -1.6347 1.6214 C.2 1 noname 0.0195 5 C4 4.5612 0.4204 4.6894 C.2 1 noname 0.0312 6 C5 2.4039 -0.2953 3.8589 C.2 1 noname -0.0003 7 C6 2.1391 -1.5338 1.7096 C.2 1 noname -0.0104 8 O1 4.1497 0.4912 5.8676 O.2 1 noname -0.2914 9 N1 5.7955 1.1047 4.2871 N.3 1 noname -0.0630 10 C7 1.5819 -0.8868 2.8658 C.2 1 noname -0.0350 11 C8 1.2364 -2.0403 0.6562 C.2 1 noname -0.0052 12 C9 6.6415 1.5543 5.4121 C.3 1 noname 0.0241 13 C10 5.9593 1.8912 3.0301 C.3 1 noname 0.0190 14 C11 -0.1576 -2.4326 0.8252 C.2 1 noname 0.0144 15 C12 1.8151 -2.1388 -0.6531 C.2 1 noname -0.0206 16 C13 8.0412 1.0295 5.0095 C.3 1 noname 0.0283 17 C14 7.3561 1.4394 2.5097 C.3 1 noname 0.0118 18 C15 -0.9035 -2.3741 1.9143 C.1 1 noname -0.0194 19 C16 -0.8724 -2.9617 -0.2753 C.2 1 noname 0.0216 20 C17 1.0634 -2.6653 -1.7288 C.2 1 noname -0.0093 21 N2 8.4097 1.3518 3.5823 N.3 1 noname -0.2986 22 C18 9.0953 1.6128 5.9526 C.3 1 noname -0.0456 23 C19 7.9767 -0.4961 5.1067 C.3 1 noname -0.0456 24 C20 -1.6263 -2.3320 2.8800 C.1 1 noname -0.0287 25 N3 -0.2280 -3.0552 -1.4771 N.2 1 noname -0.2584 26 C21 -2.2590 -3.3957 -0.1312 C.3 1 noname 0.0440 27 C22 9.4805 0.4591 3.1419 C.3 1 noname -0.0127 28 C23 -2.4080 -2.2802 3.9603 C.2 1 noname -0.0258 29 C24 -2.3671 -4.8817 -0.4789 C.3 1 noname -0.0597 30 C25 -1.9427 -1.6274 5.1445 C.2 1 noname 0.0129 31 C26 -3.7151 -2.8708 3.9727 C.2 1 noname -0.0244 32 N4 -2.7914 -1.6062 6.2376 N.2 1 noname -0.2633 33 C27 -4.5738 -2.8371 5.1114 C.2 1 noname -0.0315 34 C28 -4.0488 -2.1718 6.2552 C.2 1 noname 0.0172 35 N5 -4.7898 -2.0938 7.3689 N.3 1 noname -0.1209 36 H1 4.0657 -2.1651 0.7927 H 1 noname 0.0660 37 H2 1.9661 0.1878 4.7324 H 1 noname 0.0631 38 H3 0.5003 -0.8434 2.9936 H 1 noname 0.0629 39 H4 6.6553 2.6441 5.3979 H 1 noname 0.0454 40 H5 6.3092 1.0250 6.3052 H 1 noname 0.0454 41 H6 5.1973 1.5503 2.3293 H 1 noname 0.0449 42 H7 6.0127 2.9439 3.3077 H 1 noname 0.0449 43 H8 2.8385 -1.8096 -0.8327 H 1 noname 0.0645 44 H9 7.2345 0.4193 2.1455 H 1 noname 0.0444 45 H10 7.7015 2.2218 1.8339 H 1 noname 0.0444 46 H11 1.4722 -2.7687 -2.7339 H 1 noname 0.0839 47 H12 8.7913 1.4446 6.9858 H 1 noname 0.0249 48 H13 10.0537 1.1259 5.7720 H 1 noname 0.0249 49 H14 9.1919 2.6833 5.7720 H 1 noname 0.0249 50 H15 7.9642 -0.7931 6.1553 H 1 noname 0.0249 51 H16 7.0709 -0.8534 4.6170 H 1 noname 0.0249 52 H17 8.8493 -0.9285 4.6170 H 1 noname 0.0249 53 H18 -2.4988 -3.2868 0.9265 H 1 noname 0.0329 54 H19 -2.8260 -2.8406 -0.8785 H 1 noname 0.0329 55 H20 9.9843 0.0390 4.0124 H 1 noname 0.0394 56 H21 9.0577 -0.3472 2.5425 H 1 noname 0.0394 57 H22 10.1976 1.0199 2.5425 H 1 noname 0.0394 58 H23 -2.4097 -5.4675 0.4393 H 1 noname 0.0234 59 H24 -3.2719 -5.0535 -1.0619 H 1 noname 0.0234 60 H25 -1.4966 -5.1827 -1.0619 H 1 noname 0.0234 61 H26 -0.9622 -1.1562 5.2125 H 1 noname 0.0853 62 H27 -4.0734 -3.3699 3.0723 H 1 noname 0.0637 63 H28 -5.5654 -3.2898 5.1078 H 1 noname 0.0656 64 H29 -4.3409 -2.0645 8.2731 H 1 noname 0.1257 65 H30 -5.7973 -2.0645 7.3040 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 16 23 1 24 17 21 1 25 18 24 3 26 19 25 2 27 19 26 1 28 20 25 1 29 21 27 1 30 24 28 1 31 26 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1