@MOLECULE 172284 67 72 1 SMALL USER_CHARGES @ATOM 1 F1 2.2429 -0.6230 -5.7287 F 1 noname -0.1570 2 C1 1.7251 0.5089 -5.3502 C.2 1 noname 0.0638 3 C2 1.1187 0.6549 -4.0515 C.2 1 noname 0.0393 4 C3 1.7378 1.6677 -6.2192 C.2 1 noname 0.0195 5 C4 1.1108 -0.4466 -3.0359 C.2 1 noname 0.0319 6 C5 0.5135 1.8727 -3.6485 C.2 1 noname -0.0002 7 C6 1.1642 2.9396 -5.7994 C.2 1 noname -0.0104 8 O1 1.8629 -1.4348 -3.1783 O.2 1 noname -0.2912 9 N1 0.1914 -0.3609 -1.8378 N.3 1 noname -0.0609 10 C7 0.5401 2.9659 -4.5090 C.2 1 noname -0.0350 11 C8 1.1674 4.2197 -6.5672 C.2 1 noname -0.0052 12 C9 0.3318 0.6914 -0.7576 C.3 1 noname 0.0322 13 C10 0.1089 -1.6372 -1.0916 C.3 1 noname 0.0225 14 C11 0.6938 5.5264 -6.0675 C.2 1 noname 0.0144 15 C12 1.6714 4.2114 -7.9236 C.2 1 noname -0.0206 16 C13 1.6979 0.7789 -0.0391 C.3 1 noname 0.0196 17 C14 -0.5380 0.1424 0.3652 C.3 1 noname -0.0184 18 C15 0.3331 -1.0996 0.3421 C.3 1 noname 0.0293 19 C16 0.2295 5.7683 -4.8733 C.1 1 noname -0.0194 20 C17 0.6975 6.7009 -6.8626 C.2 1 noname 0.0216 21 C18 1.6642 5.4107 -8.6788 C.2 1 noname -0.0093 22 N2 1.6620 -0.5616 0.4669 N.3 1 noname -0.1324 23 C19 -0.1707 5.8166 -3.7469 C.1 1 noname -0.0287 24 N3 1.1835 6.5761 -8.1311 N.2 1 noname -0.2584 25 C20 0.2069 7.9769 -6.3501 C.3 1 noname 0.0440 26 C21 2.7586 -1.3194 0.7646 C.2 1 noname -0.0348 27 C22 -0.5721 5.7125 -2.5255 C.2 1 noname -0.0258 28 C23 -0.9590 8.4597 -7.2153 C.3 1 noname -0.0597 29 C24 2.8746 -1.9264 2.0646 C.2 1 noname -0.0486 30 C25 3.7520 -1.5592 -0.2553 C.2 1 noname -0.0486 31 C26 0.3431 5.5683 -1.4455 C.2 1 noname 0.0129 32 C27 -1.9708 5.8097 -2.2441 C.2 1 noname -0.0244 33 C28 3.9835 -2.7794 2.3469 C.2 1 noname -0.0110 34 C29 4.8620 -2.4100 0.0190 C.2 1 noname -0.0110 35 N4 -0.1690 5.6080 -0.1684 N.2 1 noname -0.2633 36 C30 -2.4812 5.8480 -0.9133 C.2 1 noname -0.0315 37 C31 4.9527 -3.0051 1.3172 C.2 1 noname -0.0104 38 C32 -1.5166 5.7558 0.1193 C.2 1 noname 0.0172 39 F2 5.9611 -3.7862 1.5735 F 1 noname -0.1699 40 N5 -1.9140 5.8126 1.3978 N.3 1 noname -0.1209 41 H1 2.1876 1.5809 -7.2083 H 1 noname 0.0660 42 H2 0.0279 1.9685 -2.6774 H 1 noname 0.0631 43 H3 0.0541 3.8767 -4.1593 H 1 noname 0.0629 44 H4 0.1076 1.6444 -1.2368 H 1 noname 0.0486 45 H5 -0.9072 -2.0214 -1.1815 H 1 noname 0.0452 46 H6 0.9548 -2.2597 -1.3833 H 1 noname 0.0452 47 H7 2.0577 3.2990 -8.3779 H 1 noname 0.0645 48 H8 2.5085 0.8590 -0.7634 H 1 noname 0.0451 49 H9 1.6467 1.4723 0.8004 H 1 noname 0.0451 50 H10 -0.3943 0.7062 1.2869 H 1 noname 0.0300 51 H11 -1.5455 -0.0774 0.0122 H 1 noname 0.0300 52 H12 0.1918 -1.8506 1.1193 H 1 noname 0.0485 53 H13 2.0365 5.4374 -9.7029 H 1 noname 0.0839 54 H14 -0.1857 7.7692 -5.3548 H 1 noname 0.0329 55 H15 1.0257 8.6853 -6.4761 H 1 noname 0.0329 56 H16 -1.7728 8.7966 -6.5732 H 1 noname 0.0234 57 H17 -0.6269 9.2854 -7.8446 H 1 noname 0.0234 58 H18 -1.3078 7.6409 -7.8446 H 1 noname 0.0234 59 H19 2.1245 -1.7405 2.8333 H 1 noname 0.0640 60 H20 3.6636 -1.0954 -1.2378 H 1 noname 0.0640 61 H21 1.4141 5.4302 -1.5934 H 1 noname 0.0853 62 H22 -2.6745 5.8562 -3.0752 H 1 noname 0.0637 63 H23 4.0878 -3.2475 3.3257 H 1 noname 0.0653 64 H24 5.6192 -2.6001 -0.7417 H 1 noname 0.0653 65 H25 -3.5456 5.9422 -0.6981 H 1 noname 0.0656 66 H26 -1.2285 5.8340 2.1392 H 1 noname 0.1257 67 H27 -2.8990 5.8340 1.6200 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 18 13 1 19 14 19 1 20 14 20 1 21 15 21 2 22 16 22 1 23 17 18 1 24 18 22 1 25 19 23 3 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 2 33 26 30 1 34 27 31 2 35 27 32 1 36 29 33 1 37 30 34 2 38 31 35 1 39 32 36 2 40 33 37 2 41 34 37 1 42 35 38 2 43 36 38 1 44 37 39 1 45 38 40 1 46 4 41 1 47 6 42 1 48 10 43 1 49 12 44 1 50 13 45 1 51 13 46 1 52 15 47 1 53 16 48 1 54 16 49 1 55 17 50 1 56 17 51 1 57 18 52 1 58 21 53 1 59 25 54 1 60 25 55 1 61 28 56 1 62 28 57 1 63 28 58 1 64 29 59 1 65 30 60 1 66 31 61 1 67 32 62 1 68 33 63 1 69 34 64 1 70 36 65 1 71 40 66 1 72 40 67 1 @SUBSTRUCTURE 1 noname 1