@MOLECULE 116024 60 63 1 SMALL USER_CHARGES @ATOM 1 F1 3.0925 -1.1040 3.0115 F 1 noname -0.1548 2 C1 1.8344 -0.7882 3.1107 C.2 1 noname 0.0796 3 C2 1.3200 -0.1452 4.2775 C.2 1 noname 0.0913 4 C3 0.9161 -1.0697 2.0610 C.2 1 noname 0.0265 5 C4 -0.0513 0.2024 4.4643 C.2 1 noname 0.0796 6 C5 2.2462 0.3042 5.3319 C.2 1 noname 0.0481 7 C6 -0.4743 -0.7252 2.1855 C.2 1 noname 0.0121 8 F2 -0.4640 0.7594 5.5652 F 1 noname -0.1548 9 C7 -0.9474 -0.0838 3.4008 C.2 1 noname 0.0265 10 O1 2.4542 -0.3904 6.3501 O.2 1 noname -0.2877 11 N1 2.9266 1.6181 5.1405 N.3 1 noname -0.0604 12 C8 -1.4180 -1.0132 1.1236 C.2 1 noname 0.0478 13 C9 3.5322 2.0392 6.4362 C.3 1 noname 0.0190 14 C10 2.2339 2.6887 4.3178 C.3 1 noname 0.0190 15 N2 -2.5073 -0.1720 1.0815 N.2 1 noname -0.2213 16 C11 -1.3392 -2.0850 0.1591 C.2 1 noname 0.0415 17 C12 2.6005 2.9558 7.2960 C.3 1 noname 0.0125 18 C13 1.7103 3.9298 5.0952 C.3 1 noname 0.0125 19 C14 -3.5486 -0.2968 0.2105 C.2 1 noname 0.0456 20 C15 -0.3903 -2.9989 0.0072 C.1 1 noname -0.0100 21 C16 -2.4284 -2.1965 -0.7269 C.2 1 noname 0.0371 22 N3 1.4959 3.6276 6.5362 N.3 1 noname -0.2897 23 N4 -3.4768 -1.3284 -0.6783 N.2 1 noname -0.2300 24 C17 0.4565 -3.8421 -0.1623 C.1 1 noname -0.0269 25 C18 -2.4337 -3.2669 -1.7198 C.3 1 noname 0.0467 26 C19 1.0951 4.8473 7.2355 C.3 1 noname 0.0600 27 C20 1.4010 -4.7642 -0.3350 C.2 1 noname -0.0258 28 C21 -3.6566 -4.1598 -1.5005 C.3 1 noname -0.0597 29 C22 0.6586 4.5309 8.4863 C.1 1 noname -0.1005 30 C23 2.6305 -4.6735 0.3900 C.2 1 noname 0.0129 31 C24 1.2153 -5.8633 -1.2393 C.2 1 noname -0.0243 32 C25 0.2760 4.2535 9.5828 C.1 1 noname -0.1091 33 N5 3.5755 -5.6584 0.1747 N.2 1 noname -0.2633 34 C26 2.2053 -6.8687 -1.4455 C.2 1 noname -0.0315 35 C27 3.4042 -6.7188 -0.6937 C.2 1 noname 0.0173 36 N6 4.3843 -7.6223 -0.8306 N.3 1 noname -0.1209 37 H1 1.2807 -1.5529 1.1546 H 1 noname 0.0660 38 H2 -1.9964 0.1885 3.5171 H 1 noname 0.0660 39 H3 3.6682 1.1143 6.9967 H 1 noname 0.0449 40 H4 4.3978 2.6411 6.1596 H 1 noname 0.0449 41 H5 3.0050 3.0643 3.6452 H 1 noname 0.0449 42 H6 1.3489 2.1982 3.9125 H 1 noname 0.0449 43 H7 2.0920 2.3009 8.0035 H 1 noname 0.0444 44 H8 3.2234 3.7728 7.6602 H 1 noname 0.0444 45 H9 2.5003 4.6803 5.0699 H 1 noname 0.0444 46 H10 0.7230 4.1640 4.6972 H 1 noname 0.0444 47 H11 -4.3936 0.3916 0.2239 H 1 noname 0.1061 48 H12 -2.5521 -2.7781 -2.6868 H 1 noname 0.0329 49 H13 -1.5470 -3.8677 -1.5177 H 1 noname 0.0329 50 H14 1.9853 5.4587 7.3829 H 1 noname 0.0570 51 H15 0.2286 5.2615 6.7200 H 1 noname 0.0570 52 H16 -3.8281 -4.2850 -0.4314 H 1 noname 0.0234 53 H17 -4.5313 -3.6965 -1.9570 H 1 noname 0.0234 54 H18 -3.4817 -5.1340 -1.9570 H 1 noname 0.0234 55 H19 2.8434 -3.8687 1.0936 H 1 noname 0.0853 56 H20 0.2802 -5.9376 -1.7944 H 1 noname 0.0637 57 H21 0.2382 3.1695 9.6910 H 1 noname 0.1238 58 H22 2.0551 -7.6998 -2.1346 H 1 noname 0.0656 59 H23 4.1608 -8.6059 -0.8821 H 1 noname 0.1257 60 H24 5.3465 -7.3197 -0.8821 H 1 noname 0.1257 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 3 35 30 33 1 36 31 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 30 55 1 59 31 56 1 60 32 57 1 61 34 58 1 62 36 59 1 63 36 60 1 @SUBSTRUCTURE 1 noname 1