@MOLECULE 174439 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 9.8615 2.6102 1.0988 F 1 noname -0.2495 2 C1 8.7289 2.9473 1.7940 C.3 1 noname 0.1024 3 C2 7.5423 3.0208 0.8309 C.3 1 noname 0.0316 4 N1 6.3775 3.3676 1.5459 N.3 1 noname -0.0761 5 C3 5.2083 3.4905 0.9028 C.2 1 noname 0.0126 6 O1 5.1878 3.8556 -0.2925 O.2 1 noname -0.2961 7 C4 4.0183 3.2121 1.5650 C.2 1 noname -0.0028 8 C5 2.8840 2.7165 0.8581 C.2 1 noname 0.0083 9 C6 3.8961 3.4146 2.9758 C.2 1 noname -0.0089 10 C7 1.6512 2.4295 1.5547 C.2 1 noname -0.0144 11 C8 2.7000 3.1380 3.7090 C.2 1 noname -0.0377 12 C9 0.5340 1.9787 0.7873 C.2 1 noname 0.0304 13 C10 1.5790 2.6375 2.9869 C.2 1 noname -0.0176 14 N2 0.7349 1.2805 -0.3886 N.2 1 noname -0.2025 15 C11 -0.8113 2.2883 1.1777 C.2 1 noname -0.0085 16 C12 -0.2630 0.8707 -1.2158 C.2 1 noname 0.0516 17 C13 -1.8712 1.8679 0.3779 C.2 1 noname -0.0132 18 N3 -0.0135 0.2474 -2.4093 N.2 1 noname -0.2299 19 C14 -1.5969 1.1522 -0.8168 C.2 1 noname -0.0101 20 C15 -1.0232 -0.1516 -3.2469 C.2 1 noname 0.0954 21 C16 -2.5996 0.7143 -1.6962 C.2 1 noname 0.0568 22 N4 -2.2809 0.0920 -2.8397 N.2 1 noname -0.2366 23 N5 -0.9235 -0.7428 -4.4795 N.3 1 noname -0.0528 24 N6 -3.8827 0.9704 -1.5643 N.3 1 noname -0.0852 25 C17 0.0260 -0.2217 -5.4470 C.3 1 noname 0.0380 26 C18 -1.8990 -1.7640 -4.8635 C.3 1 noname 0.0299 27 C19 -4.7306 0.0726 -0.8408 C.3 1 noname 0.0365 28 C20 -4.3481 2.0564 -2.3606 C.3 1 noname 0.0284 29 C21 -0.6112 -0.0417 -6.8640 C.3 1 noname 0.0625 30 C22 1.2550 -1.1315 -5.6063 C.3 1 noname -0.0468 31 C23 -2.6668 -1.3268 -6.1467 C.3 1 noname 0.0600 32 C24 -6.1713 0.0032 -1.4648 C.3 1 noname 0.0625 33 C25 -4.8276 0.5261 0.6172 C.3 1 noname -0.0469 34 C26 -5.3689 1.4601 -3.3879 C.3 1 noname 0.0599 35 O2 -2.0577 -0.2407 -6.9136 O.3 1 noname -0.3783 36 O3 -6.2819 0.4267 -2.8687 O.3 1 noname -0.3783 37 H1 8.5671 2.1186 2.4832 H 1 noname 0.0637 38 H2 8.9258 3.9472 2.1806 H 1 noname 0.0637 39 H3 7.7146 3.8475 0.1418 H 1 noname 0.0460 40 H4 7.3559 2.0188 0.4443 H 1 noname 0.0460 41 H5 6.3807 3.5318 2.5424 H 1 noname 0.1314 42 H6 2.9595 2.5567 -0.2175 H 1 noname 0.0637 43 H7 4.7585 3.7993 3.5201 H 1 noname 0.0630 44 H8 2.6444 3.3035 4.7849 H 1 noname 0.0623 45 H9 0.6623 2.4130 3.5323 H 1 noname 0.0629 46 H10 -1.0296 2.8466 2.0880 H 1 noname 0.0645 47 H11 -2.8936 2.0941 0.6804 H 1 noname 0.0632 48 H12 0.2975 0.7275 -4.9849 H 1 noname 0.0493 49 H13 -1.3116 -2.6472 -5.1143 H 1 noname 0.0459 50 H14 -2.6176 -1.8018 -4.0447 H 1 noname 0.0459 51 H15 -4.2156 -0.8845 -0.9233 H 1 noname 0.0492 52 H16 -4.8815 2.7176 -1.6776 H 1 noname 0.0459 53 H17 -3.4758 2.4217 -2.9027 H 1 noname 0.0459 54 H18 -0.4736 1.0027 -7.1441 H 1 noname 0.0582 55 H19 -0.2089 -0.8331 -7.4964 H 1 noname 0.0582 56 H20 1.6311 -1.4099 -4.6219 H 1 noname 0.0247 57 H21 0.9732 -2.0301 -6.1550 H 1 noname 0.0247 58 H22 2.0322 -0.5995 -6.1550 H 1 noname 0.0247 59 H23 -2.6468 -2.1774 -6.8279 H 1 noname 0.0580 60 H24 -3.6207 -0.9161 -5.8155 H 1 noname 0.0580 61 H25 -6.4551 -1.0491 -1.4825 H 1 noname 0.0582 62 H26 -6.7833 0.7236 -0.9219 H 1 noname 0.0582 63 H27 -4.8709 -0.3476 1.2674 H 1 noname 0.0247 64 H28 -3.9525 1.1246 0.8706 H 1 noname 0.0247 65 H29 -5.7286 1.1246 0.7524 H 1 noname 0.0247 66 H30 -6.0299 2.2766 -3.6787 H 1 noname 0.0580 67 H31 -4.7808 0.9395 -4.1437 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 2 37 1 42 2 38 1 43 3 39 1 44 3 40 1 45 4 41 1 46 8 42 1 47 9 43 1 48 11 44 1 49 13 45 1 50 15 46 1 51 17 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1