@MOLECULE 172225 57 59 1 SMALL USER_CHARGES @ATOM 1 F1 3.3408 0.5876 -0.2326 F 1 noname -0.1570 2 C1 2.1490 1.0762 -0.1572 C.2 1 noname 0.0636 3 C2 1.6992 2.4377 0.0348 C.2 1 noname 0.0393 4 C3 1.2586 -0.0038 -0.3014 C.2 1 noname 0.0195 5 C4 2.5464 3.6245 0.1942 C.2 1 noname 0.0303 6 C5 0.2743 2.6370 0.0714 C.2 1 noname -0.0004 7 C6 -0.1557 0.1785 -0.2668 C.2 1 noname -0.0105 8 O1 1.9284 4.7157 0.3497 O.2 1 noname -0.2916 9 N1 3.9521 3.7468 0.2023 N.3 1 noname -0.0657 10 C7 -0.5886 1.5317 -0.0764 C.2 1 noname -0.0350 11 C8 -1.0548 -0.9842 -0.4220 C.2 1 noname -0.0052 12 C9 4.6729 4.9703 0.3676 C.3 1 noname 0.0293 13 C10 4.9273 2.7217 0.0538 C.3 1 noname -0.0053 14 C11 -2.4987 -0.8965 -0.3998 C.2 1 noname 0.0144 15 C12 -0.4831 -2.3002 -0.6092 C.2 1 noname -0.0206 16 C13 4.2993 5.9383 -0.7568 C.3 1 noname 0.0595 17 C14 -3.1344 0.2376 -0.2384 C.1 1 noname -0.0194 18 C15 -3.2616 -2.0914 -0.5620 C.2 1 noname 0.0216 19 C16 -1.2684 -3.4489 -0.7642 C.2 1 noname -0.0093 20 O2 5.0152 7.1535 -0.5926 O.3 1 noname -0.3832 21 C17 -3.6282 1.3134 -0.0906 C.1 1 noname -0.0287 22 N2 -2.6113 -3.2733 -0.7311 N.2 1 noname -0.2584 23 C18 -4.7220 -2.2165 -0.5714 C.3 1 noname 0.0440 24 C19 4.6685 8.0519 -1.6363 C.3 1 noname 0.0356 25 C20 -4.1043 2.4917 0.0658 C.2 1 noname -0.0258 26 C21 -5.2223 -2.4591 0.8540 C.3 1 noname -0.0597 27 C22 -4.3631 3.2788 -1.0853 C.2 1 noname 0.0129 28 C23 -4.3615 2.9608 1.3824 C.2 1 noname -0.0244 29 N3 -4.8901 4.5190 -0.8549 N.2 1 noname -0.2633 30 C24 -4.9046 4.2496 1.5918 C.2 1 noname -0.0315 31 C25 -5.1628 4.9910 0.4080 C.2 1 noname 0.0172 32 N4 -5.7342 6.1931 0.5242 N.3 1 noname -0.1209 33 H1 1.6728 -1.0020 -0.4427 H 1 noname 0.0660 34 H2 -0.1533 3.6298 0.2118 H 1 noname 0.0631 35 H3 -1.6586 1.7363 -0.0412 H 1 noname 0.0629 36 H4 4.3185 5.3945 1.3071 H 1 noname 0.0459 37 H5 5.7245 4.7090 0.2500 H 1 noname 0.0459 38 H6 5.2503 2.3821 1.0379 H 1 noname 0.0399 39 H7 4.4946 1.8853 -0.4952 H 1 noname 0.0399 40 H8 5.7842 3.1122 -0.4952 H 1 noname 0.0399 41 H9 0.5984 -2.4336 -0.6347 H 1 noname 0.0645 42 H10 4.6542 5.5165 -1.6972 H 1 noname 0.0579 43 H11 3.2481 6.2020 -0.6401 H 1 noname 0.0579 44 H12 -0.8491 -4.4450 -0.9057 H 1 noname 0.0839 45 H13 -5.1051 -1.2480 -0.8931 H 1 noname 0.0329 46 H14 -4.9439 -3.1109 -1.1535 H 1 noname 0.0329 47 H15 4.3748 7.4859 -2.5203 H 1 noname 0.0529 48 H16 3.8377 8.6797 -1.3142 H 1 noname 0.0529 49 H17 5.5269 8.6797 -1.8754 H 1 noname 0.0529 50 H18 -5.2871 -3.5313 1.0388 H 1 noname 0.0234 51 H19 -4.5283 -2.0093 1.5641 H 1 noname 0.0234 52 H20 -6.2078 -2.0093 0.9747 H 1 noname 0.0234 53 H21 -4.1653 2.9447 -2.1038 H 1 noname 0.0853 54 H22 -4.1401 2.3259 2.2402 H 1 noname 0.0637 55 H23 -5.1084 4.6411 2.5884 H 1 noname 0.0656 56 H24 -5.1602 7.0230 0.5681 H 1 noname 0.1257 57 H25 -6.7402 6.2719 0.5681 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 14 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 3 22 18 22 2 23 18 23 1 24 19 22 1 25 20 24 1 26 21 25 1 27 23 26 1 28 25 27 2 29 25 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 31 32 1 35 4 33 1 36 6 34 1 37 10 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 13 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 19 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 26 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 30 55 1 58 32 56 1 59 32 57 1 @SUBSTRUCTURE 1 noname 1