@MOLECULE 245539 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 -2.4931 3.1186 -1.2967 F 1 noname -0.1601 2 C1 -2.0053 2.2945 -0.4160 C.2 1 noname 0.0513 3 C2 -1.8813 2.7411 0.9458 C.2 1 noname 0.0217 4 C3 -1.6203 0.9958 -0.8445 C.2 1 noname 0.0438 5 C4 -2.2763 4.0587 1.3864 C.2 1 noname -0.0181 6 C5 -1.3391 1.8337 1.9078 C.2 1 noname 0.0023 7 C6 -1.0898 0.1223 0.1456 C.2 1 noname 0.0379 8 C7 -3.3740 4.7369 0.7548 C.2 1 noname 0.0231 9 C8 -1.6131 4.7638 2.4603 C.2 1 noname -0.0131 10 C9 -0.9358 0.5411 1.5149 C.2 1 noname 0.0149 11 N1 -0.7298 -1.1459 -0.2291 N.2 1 noname -0.2400 12 N2 -3.7177 5.9933 1.1838 N.2 1 noname -0.2215 13 C10 -1.9804 6.0625 2.8960 C.2 1 noname 0.0092 14 C11 -0.3680 -0.4043 2.4120 C.2 1 noname 0.0298 15 C12 -0.2231 -2.0874 0.6171 C.2 1 noname 0.0273 16 C13 -3.0711 6.6544 2.2012 C.2 1 noname 0.0633 17 N3 -0.0149 -0.3818 3.7188 N.3 1 noname -0.1045 18 C14 -0.0543 -1.6905 1.9563 C.2 1 noname 0.0322 19 O1 -3.4807 7.8930 2.5485 O.3 1 noname -0.2416 20 C15 0.4563 -1.6142 4.0242 C.2 1 noname 0.1303 21 C16 -0.1885 0.7222 4.6282 C.3 1 noname 0.0261 22 N4 0.4262 -2.4279 2.9569 N.3 1 noname -0.1059 23 C17 -2.7722 8.8575 1.7841 C.3 1 noname 0.0563 24 O2 0.8670 -1.9511 5.1558 O.2 1 noname -0.2510 25 C18 -0.5768 0.4124 6.0745 C.3 1 noname -0.0101 26 C19 0.9884 1.6913 4.7355 C.3 1 noname -0.0340 27 C20 0.8207 -3.7806 2.9053 C.3 1 noname 0.0008 28 C21 -3.2364 10.2613 2.1777 C.3 1 noname -0.0162 29 C22 -0.4104 1.7784 6.7373 C.3 1 noname 0.0588 30 C23 0.6910 2.5275 5.9811 C.3 1 noname -0.0252 31 C24 -2.4729 11.3004 1.3541 C.3 1 noname -0.0002 32 O3 -0.0199 1.6031 8.0912 O.3 1 noname -0.3812 33 N5 -2.9165 12.6418 1.7302 N.3 1 noname -0.3092 34 C25 0.1349 2.8730 8.7075 C.3 1 noname 0.0359 35 C26 -2.1870 13.6348 0.9432 C.3 1 noname -0.0136 36 C27 -4.3495 12.7718 1.4711 C.3 1 noname -0.0136 37 H1 -1.7268 0.6843 -1.8836 H 1 noname 0.0676 38 H2 -1.2320 2.1302 2.9512 H 1 noname 0.0637 39 H3 -3.9512 4.2945 -0.0571 H 1 noname 0.0846 40 H4 -0.7808 4.2844 2.9756 H 1 noname 0.0631 41 H5 -1.4606 6.5704 3.7084 H 1 noname 0.0667 42 H6 0.0282 -3.0826 0.2505 H 1 noname 0.0857 43 H7 -1.0342 1.1129 4.0622 H 1 noname 0.0477 44 H8 -1.7281 8.7521 2.0788 H 1 noname 0.0573 45 H9 -3.0668 8.6821 0.7495 H 1 noname 0.0573 46 H10 -1.6333 0.1450 6.0980 H 1 noname 0.0309 47 H11 0.1665 -0.2660 6.4932 H 1 noname 0.0309 48 H12 1.8853 1.1047 4.9345 H 1 noname 0.0284 49 H13 0.9521 2.3556 3.8720 H 1 noname 0.0284 50 H14 0.9329 -4.1653 3.9190 H 1 noname 0.0404 51 H15 0.0628 -4.3603 2.3785 H 1 noname 0.0404 52 H16 1.7715 -3.8619 2.3785 H 1 noname 0.0404 53 H17 -4.2844 10.3387 1.8884 H 1 noname 0.0303 54 H18 -2.9457 10.4088 3.2178 H 1 noname 0.0303 55 H19 -1.3452 2.3370 6.7832 H 1 noname 0.0603 56 H20 1.5847 2.5155 6.6051 H 1 noname 0.0293 57 H21 0.2727 3.4768 5.6465 H 1 noname 0.0293 58 H22 -1.4230 11.2402 1.6406 H 1 noname 0.0431 59 H23 -2.7617 11.1701 0.3112 H 1 noname 0.0431 60 H24 0.1205 2.7552 9.7910 H 1 noname 0.0529 61 H25 1.0849 3.3116 8.4022 H 1 noname 0.0529 62 H26 -0.6820 3.5269 8.4022 H 1 noname 0.0529 63 H27 -1.6782 14.3274 1.6138 H 1 noname 0.0394 64 H28 -1.4522 13.1318 0.3146 H 1 noname 0.0394 65 H29 -2.8867 14.1856 0.3146 H 1 noname 0.0394 66 H30 -4.8870 12.8205 2.4181 H 1 noname 0.0394 67 H31 -4.5346 13.6822 0.9010 H 1 noname 0.0394 68 H32 -4.6953 11.9095 0.9010 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 21 17 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 29 25 1 33 26 30 1 34 28 31 1 35 29 32 1 36 29 30 1 37 31 33 1 38 32 34 1 39 33 35 1 40 33 36 1 41 4 37 1 42 6 38 1 43 8 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 21 43 1 48 23 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 34 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1