@MOLECULE 178267 71 77 1 SMALL USER_CHARGES @ATOM 1 F1 -2.0454 7.4931 -1.3379 F 1 noname -0.1579 2 C1 -1.7269 6.6240 -2.2521 C.2 1 noname 0.0542 3 C2 -0.9555 7.0181 -3.3858 C.2 1 noname 0.0417 4 C3 -2.1474 5.2566 -2.1328 C.2 1 noname 0.0296 5 N1 -0.6831 8.3762 -3.4457 N.3 1 noname -0.1114 6 C4 -0.5059 6.0606 -4.3860 C.2 1 noname -0.0111 7 C5 -1.7870 4.3217 -3.1819 C.2 1 noname -0.0137 8 C6 -0.6698 9.0036 -4.7117 C.2 1 noname 0.1219 9 C7 -0.9178 4.7226 -4.2504 C.2 1 noname -0.0241 10 C8 -2.2780 2.9762 -3.1945 C.2 1 noname 0.0741 11 O1 -1.1704 8.3542 -5.6551 O.2 1 noname -0.2541 12 N2 -0.1591 10.2732 -5.0338 N.3 1 noname -0.1230 13 N3 -2.4043 2.4028 -1.9727 N.2 1 noname -0.2340 14 C9 -2.6258 2.2003 -4.3667 C.2 1 noname 0.0435 15 C10 -0.1368 10.7252 -6.3340 C.2 1 noname -0.0014 16 C11 -2.7796 1.1232 -1.7682 C.2 1 noname 0.1045 17 C12 -2.6578 2.7535 -5.7502 C.2 1 noname 0.0385 18 C13 -2.9584 0.8340 -4.1378 C.2 1 noname 0.1079 19 C14 0.2971 12.0849 -6.3789 C.2 1 noname -0.0005 20 C15 -0.5022 9.9694 -7.5245 C.2 1 noname -0.0005 21 N4 -3.0057 0.3652 -2.8706 N.2 1 noname -0.2053 22 N5 -3.0596 0.6818 -0.4901 N.3 1 noname -0.0484 23 O2 -1.6771 3.3001 -6.2999 O.2 1 noname -0.2883 24 N6 -3.9667 2.5873 -6.3993 N.3 1 noname -0.0608 25 O3 -3.2048 -0.0915 -5.1301 O.3 1 noname -0.2253 26 C16 0.3620 12.7193 -7.6500 C.2 1 noname 0.0047 27 C17 -0.4147 10.6626 -8.7631 C.2 1 noname 0.0047 28 C18 -3.6418 1.5986 0.4730 C.3 1 noname 0.0598 29 C19 -3.2172 -0.7144 -0.1705 C.3 1 noname 0.0332 30 C20 -4.1204 1.2698 -7.0539 C.3 1 noname 0.0353 31 C21 -4.9692 3.5788 -6.3978 C.3 1 noname 0.0034 32 C22 -4.3149 0.1264 -6.0325 C.3 1 noname 0.0843 33 N7 0.0046 11.9802 -8.7639 N.2 1 noname -0.2542 34 C23 -3.6354 1.3226 2.0282 C.3 1 noname 0.0789 35 C24 -4.9352 0.7935 0.6574 C.3 1 noname -0.0038 36 C25 -2.4964 2.0870 1.4293 C.3 1 noname -0.0032 37 C26 -4.2152 -0.5089 0.9823 C.3 1 noname 0.0731 38 C27 -5.8689 3.3925 -5.1744 C.3 1 noname -0.0519 39 C28 -4.6306 -1.1732 -6.7757 C.3 1 noname -0.0342 40 C29 -5.4888 0.5547 -5.1496 C.3 1 noname -0.0342 41 O4 -3.5274 -0.1066 2.1602 O.3 1 noname -0.3714 42 H1 -2.7262 4.9359 -1.2666 H 1 noname 0.0660 43 H2 -0.5006 8.8909 -2.5961 H 1 noname 0.1386 44 H3 0.1306 6.3416 -5.2250 H 1 noname 0.0640 45 H4 -0.5616 3.9925 -4.9772 H 1 noname 0.0630 46 H5 0.2022 10.8780 -4.3102 H 1 noname 0.1385 47 H6 0.5705 12.6222 -5.4708 H 1 noname 0.0655 48 H7 -0.8273 8.9296 -7.4900 H 1 noname 0.0655 49 H8 0.6806 13.7550 -7.7685 H 1 noname 0.0839 50 H9 -0.6683 10.1851 -9.7095 H 1 noname 0.0839 51 H10 -3.7047 -1.2115 -1.0092 H 1 noname 0.0463 52 H11 -2.2698 -1.0939 0.2121 H 1 noname 0.0463 53 H12 -5.0418 1.3405 -7.6319 H 1 noname 0.0465 54 H13 -3.1724 1.0867 -7.5598 H 1 noname 0.0465 55 H14 -4.4390 4.5250 -6.2887 H 1 noname 0.0433 56 H15 -5.5652 3.3878 -7.2902 H 1 noname 0.0433 57 H16 -4.1980 1.4989 2.9451 H 1 noname 0.0623 58 H17 -5.4718 1.1479 1.5375 H 1 noname 0.0313 59 H18 -5.4544 0.7000 -0.2964 H 1 noname 0.0313 60 H19 -1.5571 1.5386 1.3581 H 1 noname 0.0314 61 H20 -2.4888 3.1547 1.6486 H 1 noname 0.0314 62 H21 -4.7972 -1.4126 1.1629 H 1 noname 0.0617 63 H22 -6.0085 2.3283 -4.9847 H 1 noname 0.0243 64 H23 -5.4027 3.8583 -4.3062 H 1 noname 0.0243 65 H24 -6.8366 3.8583 -5.3608 H 1 noname 0.0243 66 H25 -4.8234 -1.9669 -6.0540 H 1 noname 0.0260 67 H26 -5.5115 -1.0291 -7.4014 H 1 noname 0.0260 68 H27 -3.7818 -1.4493 -7.4014 H 1 noname 0.0260 69 H28 -5.2104 0.4532 -4.1006 H 1 noname 0.0260 70 H29 -5.7410 1.5942 -5.3595 H 1 noname 0.0260 71 H30 -6.3512 -0.0780 -5.3595 H 1 noname 0.0260 @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 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 28 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 34 41 1 45 34 36 1 46 35 37 1 47 37 41 1 48 4 42 1 49 5 43 1 50 6 44 1 51 9 45 1 52 12 46 1 53 19 47 1 54 20 48 1 55 26 49 1 56 27 50 1 57 29 51 1 58 29 52 1 59 30 53 1 60 30 54 1 61 31 55 1 62 31 56 1 63 34 57 1 64 35 58 1 65 35 59 1 66 36 60 1 67 36 61 1 68 37 62 1 69 38 63 1 70 38 64 1 71 38 65 1 72 39 66 1 73 39 67 1 74 39 68 1 75 40 69 1 76 40 70 1 77 40 71 1 @SUBSTRUCTURE 1 noname 1