@MOLECULE 178423 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 11.1527 -6.9594 0.2714 F 1 noname -0.1539 2 C1 10.1912 -6.4616 -0.4499 C.2 1 noname 0.0616 3 C2 10.1362 -6.7269 -1.8132 C.2 1 noname 0.0514 4 C3 9.2189 -5.6645 0.1428 C.2 1 noname 0.0572 5 O1 11.0806 -7.5011 -2.3888 O.3 1 noname -0.2631 6 C4 9.1089 -6.1951 -2.5839 C.2 1 noname 0.0250 7 C5 8.1916 -5.1327 -0.6278 C.2 1 noname 0.0468 8 C6 10.6679 -8.8593 -2.3492 C.3 1 noname 0.0424 9 C7 8.1366 -5.3979 -1.9912 C.2 1 noname 0.0340 10 F2 7.2815 -4.3866 -0.0731 F 1 noname -0.1587 11 N1 7.1463 -4.8852 -2.7341 N.3 1 noname -0.1121 12 C8 6.2089 -4.1167 -2.1628 C.2 1 noname 0.1218 13 O2 6.2584 -3.8782 -0.9367 O.2 1 noname -0.2542 14 N2 5.2186 -3.6040 -2.9057 N.3 1 noname -0.1241 15 C9 4.2813 -2.8356 -2.3343 C.2 1 noname -0.0064 16 C10 4.6375 -2.0526 -1.1914 C.2 1 noname -0.0248 17 C11 2.9647 -2.8304 -2.8909 C.2 1 noname -0.0248 18 C12 3.6137 -1.2677 -0.5688 C.2 1 noname -0.0200 19 C13 1.9676 -2.0371 -2.2572 C.2 1 noname -0.0200 20 C14 2.2551 -1.2901 -1.0744 C.2 1 noname -0.0274 21 C15 1.1791 -0.6083 -0.3954 C.2 1 noname 0.0738 22 N3 1.5466 0.5098 0.2379 N.2 1 noname -0.2354 23 C16 -0.2016 -0.9482 -0.2686 C.2 1 noname 0.0422 24 C17 0.7485 1.3441 0.9327 C.2 1 noname 0.1041 25 C18 -0.7667 -2.1752 -0.8618 C.2 1 noname 0.0383 26 C19 -1.0512 -0.1206 0.5268 C.2 1 noname 0.1076 27 N4 -0.5584 1.0237 1.0753 N.2 1 noname -0.2067 28 N5 1.3341 2.4413 1.4364 N.3 1 noname -0.0512 29 O3 -0.9712 -2.3548 -2.0818 O.2 1 noname -0.2883 30 N6 -1.0543 -3.1572 0.1981 N.3 1 noname -0.0608 31 O4 -2.3707 -0.4343 0.8200 O.3 1 noname -0.2253 32 C20 1.2508 2.7104 2.8456 C.3 1 noname 0.0380 33 C21 2.1957 3.2046 0.5688 C.3 1 noname 0.0299 34 C22 -2.3621 -2.9217 0.8483 C.3 1 noname 0.0353 35 C23 -0.1801 -4.2050 0.5534 C.3 1 noname 0.0034 36 C24 -2.4650 -1.6077 1.6668 C.3 1 noname 0.0843 37 C25 2.5759 3.3738 3.4032 C.3 1 noname 0.0625 38 C26 0.9773 1.4068 3.5985 C.3 1 noname -0.0468 39 C27 3.6475 3.0607 1.1444 C.3 1 noname 0.0600 40 C28 0.7722 -3.7248 1.6504 C.3 1 noname -0.0519 41 C29 -3.7927 -1.5828 2.4268 C.3 1 noname -0.0342 42 C30 -1.2606 -1.5746 2.6099 C.3 1 noname -0.0342 43 O5 3.7800 3.1800 2.5998 O.3 1 noname -0.3783 44 H1 9.2620 -5.4565 1.2119 H 1 noname 0.0685 45 H2 9.0658 -6.4031 -3.6530 H 1 noname 0.0669 46 H3 10.5707 -9.1793 -1.3118 H 1 noname 0.0535 47 H4 9.7066 -8.9618 -2.8527 H 1 noname 0.0535 48 H5 11.4097 -9.4792 -2.8527 H 1 noname 0.0535 49 H6 7.1064 -5.0780 -3.7248 H 1 noname 0.1386 50 H7 5.1787 -3.7968 -3.8963 H 1 noname 0.1385 51 H8 5.6574 -2.0540 -0.8068 H 1 noname 0.0639 52 H9 2.7268 -3.4176 -3.7778 H 1 noname 0.0639 53 H10 3.8694 -0.6510 0.2929 H 1 noname 0.0630 54 H11 0.9659 -2.0011 -2.6854 H 1 noname 0.0630 55 H12 0.4021 3.3903 2.9195 H 1 noname 0.0493 56 H13 2.1543 2.7143 -0.4038 H 1 noname 0.0459 57 H14 1.8804 4.2432 0.6695 H 1 noname 0.0459 58 H15 -3.0667 -2.8272 0.0220 H 1 noname 0.0465 59 H16 -2.4654 -3.7393 1.5617 H 1 noname 0.0465 60 H17 -0.8178 -4.9828 0.9735 H 1 noname 0.0433 61 H18 0.4074 -4.4067 -0.3422 H 1 noname 0.0433 62 H19 2.4235 4.4529 3.3829 H 1 noname 0.0582 63 H20 2.8100 2.8740 4.3431 H 1 noname 0.0582 64 H21 1.0162 1.5921 4.6719 H 1 noname 0.0247 65 H22 -0.0106 1.0325 3.3300 H 1 noname 0.0247 66 H23 1.7314 0.6670 3.3300 H 1 noname 0.0247 67 H24 3.9676 2.0402 0.9340 H 1 noname 0.0580 68 H25 4.2220 3.9026 0.7581 H 1 noname 0.0580 69 H26 1.2097 -4.5866 2.1545 H 1 noname 0.0243 70 H27 1.5647 -3.1229 1.2058 H 1 noname 0.0243 71 H28 0.2205 -3.1229 2.3726 H 1 noname 0.0243 72 H29 -3.5976 -1.5864 3.4992 H 1 noname 0.0260 73 H30 -4.3464 -0.6822 2.1613 H 1 noname 0.0260 74 H31 -4.3798 -2.4619 2.1613 H 1 noname 0.0260 75 H32 -1.6078 -1.5842 3.6431 H 1 noname 0.0260 76 H33 -0.6336 -2.4478 2.4292 H 1 noname 0.0260 77 H34 -0.6824 -0.6685 2.4292 H 1 noname 0.0260 @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 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 27 1 34 32 28 1 35 28 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 34 36 1 43 35 40 1 44 36 41 1 45 36 42 1 46 37 43 1 47 39 43 1 48 4 44 1 49 6 45 1 50 8 46 1 51 8 47 1 52 8 48 1 53 11 49 1 54 14 50 1 55 16 51 1 56 17 52 1 57 18 53 1 58 19 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 37 62 1 67 37 63 1 68 38 64 1 69 38 65 1 70 38 66 1 71 39 67 1 72 39 68 1 73 40 69 1 74 40 70 1 75 40 71 1 76 41 72 1 77 41 73 1 78 41 74 1 79 42 75 1 80 42 76 1 81 42 77 1 @SUBSTRUCTURE 1 noname 1