@MOLECULE 178282 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 4.0362 5.1210 4.3052 F 1 noname -0.1579 2 C1 4.3048 5.3261 3.0489 C.2 1 noname 0.0542 3 C2 5.4000 6.1894 2.6724 C.2 1 noname 0.0417 4 C3 3.5198 4.7000 2.0375 C.2 1 noname 0.0296 5 N1 6.1438 6.9451 3.5487 N.3 1 noname -0.1113 6 C4 5.8151 6.3297 1.3177 C.2 1 noname -0.0111 7 C5 3.8771 4.9244 0.6617 C.2 1 noname -0.0137 8 C6 5.5546 7.4804 4.7384 C.2 1 noname 0.1225 9 C7 5.0409 5.6856 0.3172 C.2 1 noname -0.0241 10 C8 3.0688 4.3671 -0.4053 C.2 1 noname 0.0740 11 O1 4.3067 7.5164 4.8021 O.2 1 noname -0.2540 12 N2 6.2865 7.9741 5.8527 N.3 1 noname -0.1199 13 N3 2.5472 3.1375 -0.1497 N.2 1 noname -0.2341 14 C9 2.7622 4.9409 -1.7020 C.2 1 noname 0.0434 15 C10 5.6963 8.2006 7.0675 C.2 1 noname 0.0006 16 C11 1.7707 2.4228 -0.9882 C.2 1 noname 0.1044 17 C12 3.1940 6.3044 -2.1222 C.2 1 noname 0.0378 18 C13 1.9558 4.1928 -2.6018 C.2 1 noname 0.1078 19 C14 6.4971 8.8704 8.0303 C.2 1 noname 0.0192 20 C15 4.3562 7.8158 7.4449 C.2 1 noname -0.0188 21 N4 1.5148 2.9710 -2.2067 N.2 1 noname -0.2053 22 N5 1.2429 1.2309 -0.5938 N.3 1 noname -0.0489 23 O2 4.3896 6.6459 -2.2500 O.2 1 noname -0.2885 24 N6 2.0489 7.2090 -2.3711 N.3 1 noname -0.0628 25 O3 1.5972 4.5865 -3.8828 O.3 1 noname -0.2253 26 N7 5.9492 9.1301 9.2625 N.2 1 noname -0.2561 27 C16 3.7965 8.0846 8.7173 C.2 1 noname -0.0271 28 C17 0.2591 1.0815 0.4487 C.3 1 noname 0.0412 29 C18 1.4044 -0.0094 -1.2879 C.3 1 noname 0.0412 30 C19 1.5061 7.0979 -3.7609 C.3 1 noname 0.0351 31 C20 1.5239 8.0848 -1.3988 C.3 1 noname -0.0053 32 C21 0.7658 5.7523 -4.0185 C.3 1 noname 0.0843 33 C22 4.6647 8.7692 9.6150 C.2 1 noname -0.0027 34 C23 0.8671 0.1462 1.5616 C.3 1 noname 0.0628 35 C24 -0.8469 0.3672 -0.3672 C.3 1 noname -0.0332 36 C25 2.1165 -1.0133 -0.3007 C.3 1 noname 0.0628 37 C26 -0.0869 -0.3547 -1.5191 C.3 1 noname -0.0332 38 C27 0.1407 5.7732 -5.4148 C.3 1 noname -0.0342 39 C28 -0.3032 5.6405 -2.9295 C.3 1 noname -0.0342 40 C29 4.1798 9.1001 10.9518 C.3 1 noname 0.0304 41 O4 1.3938 -1.1007 0.9808 O.3 1 noname -0.3780 42 H1 2.6729 4.0694 2.3078 H 1 noname 0.0660 43 H2 7.1145 7.1055 3.3204 H 1 noname 0.1386 44 H3 6.6981 6.9121 1.0548 H 1 noname 0.0640 45 H4 5.3432 5.7764 -0.7261 H 1 noname 0.0630 46 H5 7.2737 8.1736 5.7776 H 1 noname 0.1385 47 H6 7.5214 9.1819 7.8257 H 1 noname 0.0856 48 H7 3.7285 7.2903 6.7252 H 1 noname 0.0640 49 H8 2.7818 7.7890 8.9836 H 1 noname 0.0642 50 H9 -0.0445 2.0190 0.9147 H 1 noname 0.0496 51 H10 1.9965 0.0592 -2.2005 H 1 noname 0.0496 52 H11 0.7596 7.8880 -3.8416 H 1 noname 0.0465 53 H12 2.3803 7.1055 -4.4119 H 1 noname 0.0465 54 H13 1.7529 7.7027 -0.4040 H 1 noname 0.0399 55 H14 1.9698 9.0720 -1.5204 H 1 noname 0.0399 56 H15 0.4431 8.1569 -1.5204 H 1 noname 0.0399 57 H16 1.7352 0.6545 1.9811 H 1 noname 0.0583 58 H17 0.0503 -0.1651 2.2128 H 1 noname 0.0583 59 H18 -1.2887 -0.3971 0.2721 H 1 noname 0.0284 60 H19 -1.4779 1.1359 -0.8135 H 1 noname 0.0284 61 H20 2.0467 -2.0100 -0.7364 H 1 noname 0.0583 62 H21 3.0914 -0.5948 -0.0507 H 1 noname 0.0583 63 H22 -0.3909 0.1051 -2.4595 H 1 noname 0.0284 64 H23 -0.2039 -1.4288 -1.3747 H 1 noname 0.0284 65 H24 -0.0134 4.7506 -5.7592 H 1 noname 0.0260 66 H25 -0.8171 6.2919 -5.3764 H 1 noname 0.0260 67 H26 0.8075 6.2919 -6.1036 H 1 noname 0.0260 68 H27 -0.5044 4.5891 -2.7245 H 1 noname 0.0260 69 H28 0.0518 6.1265 -2.0207 H 1 noname 0.0260 70 H29 -1.2184 6.1265 -3.2676 H 1 noname 0.0260 71 H30 3.9798 8.1815 11.5034 H 1 noname 0.0295 72 H31 4.9355 9.6829 11.4784 H 1 noname 0.0295 73 H32 3.2622 9.6829 10.8715 H 1 noname 0.0295 @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 29 36 1 39 29 37 1 40 30 32 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 35 37 1 46 36 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 19 47 1 53 20 48 1 54 27 49 1 55 28 50 1 56 29 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 31 56 1 62 34 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1