@MOLECULE 178304 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 2.5154 4.0036 2.3611 F 1 noname -0.1591 2 C1 3.5293 4.7507 2.0348 C.2 1 noname 0.0565 3 C2 3.8702 4.9615 0.6547 C.2 1 noname 0.0213 4 C3 4.3226 5.3754 3.0373 C.2 1 noname 0.0247 5 C4 3.0686 4.4107 -0.4193 C.2 1 noname 0.0763 6 C5 5.0321 5.7091 0.3054 C.2 1 noname -0.0089 7 C6 5.4334 6.2170 2.6628 C.2 1 noname 0.0050 8 N1 2.5406 3.1822 -0.1575 N.2 1 noname -0.2289 9 C7 2.7763 4.9896 -1.7105 C.2 1 noname 0.0487 10 C8 5.8280 6.3497 1.3020 C.2 1 noname -0.0299 11 N2 6.1744 6.9620 3.5600 N.3 1 noname -0.1214 12 C9 1.7616 2.4787 -1.0007 C.2 1 noname 0.1055 13 C10 3.2218 6.3486 -2.1093 C.2 1 noname 0.0394 14 C11 1.9685 4.2488 -2.6124 C.2 1 noname 0.1091 15 C12 5.5718 7.4983 4.7373 C.2 1 noname 0.1260 16 N3 1.5120 3.0282 -2.2228 N.2 1 noname -0.2006 17 N4 1.2240 1.2891 -0.6105 N.3 1 noname -0.0488 18 O1 4.4211 6.6896 -2.1982 O.2 1 noname -0.2882 19 N5 2.0869 7.2524 -2.3890 N.3 1 noname -0.0608 20 O2 1.6135 4.6426 -3.8939 O.3 1 noname -0.2253 21 O3 4.3233 7.5452 4.7744 O.2 1 noname -0.2531 22 N6 6.2756 7.9812 5.8656 N.3 1 noname -0.0976 23 C13 0.2339 1.1465 0.4285 C.3 1 noname 0.0412 24 C14 1.3761 0.0470 -1.3039 C.3 1 noname 0.0412 25 C15 1.5431 7.1558 -3.7634 C.3 1 noname 0.0353 26 C16 1.5630 8.1368 -1.4239 C.3 1 noname 0.0034 27 C17 0.7943 5.8202 -4.0348 C.3 1 noname 0.0843 28 C18 5.6492 8.1932 7.0618 C.2 1 noname 0.0466 29 C19 0.8307 0.2053 1.5431 C.3 1 noname 0.0628 30 C20 -0.8756 0.4414 -0.3923 C.3 1 noname -0.0332 31 C21 2.0768 -0.9640 -0.3153 C.3 1 noname 0.0628 32 C22 -0.1184 -0.2859 -1.5416 C.3 1 noname -0.0332 33 C23 0.4527 7.4355 -0.6388 C.3 1 noname -0.0519 34 C24 0.1853 5.8529 -5.4380 C.3 1 noname -0.0342 35 C25 -0.2883 5.7148 -2.9588 C.3 1 noname -0.0342 36 N7 6.4149 8.8350 8.0033 N.2 1 noname -0.2441 37 C26 4.3047 7.8035 7.3941 C.2 1 noname 0.0271 38 O4 1.3485 -1.0444 0.9632 O.3 1 noname -0.3780 39 C27 5.9993 9.1616 9.2686 C.2 1 noname 0.0125 40 C28 3.8357 8.1235 8.6966 C.2 1 noname 0.0264 41 C29 4.6699 8.7989 9.6273 C.2 1 noname 0.0006 42 O5 2.5799 7.7811 9.0546 O.3 1 noname -0.2738 43 C30 1.6899 8.8385 8.7289 C.3 1 noname 0.0423 44 H1 4.0806 5.2101 4.0872 H 1 noname 0.0670 45 H2 5.3172 5.7925 -0.7434 H 1 noname 0.0631 46 H3 6.7135 6.9248 1.0311 H 1 noname 0.0639 47 H4 7.1519 7.1137 3.3562 H 1 noname 0.1385 48 H5 7.2640 8.1825 5.8152 H 1 noname 0.1400 49 H6 -0.0642 2.0859 0.8942 H 1 noname 0.0496 50 H7 1.9722 0.1112 -2.2142 H 1 noname 0.0496 51 H8 0.8029 7.9531 -3.8312 H 1 noname 0.0465 52 H9 2.4170 7.1667 -4.4147 H 1 noname 0.0465 53 H10 2.3873 8.3387 -0.7400 H 1 noname 0.0433 54 H11 1.1145 8.9515 -1.9925 H 1 noname 0.0433 55 H12 1.7019 0.7058 1.9659 H 1 noname 0.0583 56 H13 0.0095 -0.1001 2.1916 H 1 noname 0.0583 57 H14 -1.3260 -0.3198 0.2447 H 1 noname 0.0284 58 H15 -1.4987 1.2154 -0.8406 H 1 noname 0.0284 59 H16 1.9995 -1.9599 -0.7514 H 1 noname 0.0583 60 H17 3.0546 -0.5544 -0.0619 H 1 noname 0.0583 61 H18 -0.4154 0.1774 -2.4825 H 1 noname 0.0284 62 H19 -0.2456 -1.3589 -1.3984 H 1 noname 0.0284 63 H20 0.6349 7.5505 0.4297 H 1 noname 0.0243 64 H21 -0.5091 7.8805 -0.8934 H 1 noname 0.0243 65 H22 0.4415 6.3757 -0.8934 H 1 noname 0.0243 66 H23 0.0320 4.8333 -5.7914 H 1 noname 0.0260 67 H24 -0.7713 6.3744 -5.4068 H 1 noname 0.0260 68 H25 0.8615 6.3744 -6.1154 H 1 noname 0.0260 69 H26 0.1740 5.7598 -1.9727 H 1 noname 0.0260 70 H27 -0.9913 6.5405 -3.0685 H 1 noname 0.0260 71 H28 -0.8188 4.7689 -3.0685 H 1 noname 0.0260 72 H29 3.6630 7.2832 6.6831 H 1 noname 0.0683 73 H30 6.6814 9.6762 9.9454 H 1 noname 0.0840 74 H31 4.2888 9.0395 10.6197 H 1 noname 0.0666 75 H32 1.3103 9.2894 9.6458 H 1 noname 0.0535 76 H33 2.2189 9.5920 8.1454 H 1 noname 0.0535 77 H34 0.8571 8.4458 8.1454 H 1 noname 0.0535 @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 8 12 1 13 9 13 1 14 9 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 17 23 1 25 17 24 1 26 19 25 1 27 19 26 1 28 20 27 1 29 22 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 24 32 1 34 25 27 1 35 26 33 1 36 27 34 1 37 27 35 1 38 28 36 2 39 28 37 1 40 29 38 1 41 30 32 1 42 31 38 1 43 36 39 1 44 37 40 2 45 39 41 2 46 40 42 1 47 40 41 1 48 42 43 1 49 4 44 1 50 6 45 1 51 10 46 1 52 11 47 1 53 22 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 35 71 1 77 37 72 1 78 39 73 1 79 41 74 1 80 43 75 1 81 43 76 1 82 43 77 1 @SUBSTRUCTURE 1 noname 1