@MOLECULE 56602311 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1701 -3.6368 -1.6511 Cl 1 noname -0.0654 2 F1 3.5109 7.1184 0.6795 F 1 noname -0.1630 3 F2 1.7170 6.8658 1.9950 F 1 noname -0.1630 4 F3 3.7275 6.1774 2.6993 F 1 noname -0.1630 5 O1 2.5682 -2.0521 -2.7160 O.2 1 noname -0.2682 6 O2 3.8587 -3.8787 -5.5546 O.2 1 noname -0.2946 7 N1 0.5309 -0.5040 -0.6814 N.3 1 noname 0.0460 8 N2 0.6461 -1.4017 -3.7784 N.3 1 noname -0.1256 9 N3 0.9545 0.2123 0.3336 N.2 1 noname -0.2567 10 N4 2.6963 2.9462 0.7297 N.3 1 noname 0.0904 11 N5 -1.6876 -0.4875 -0.0409 N.2 1 noname -0.2358 12 N6 3.1729 3.8613 1.4983 N.2 1 noname -0.1663 13 N7 1.9468 3.4668 -0.1995 N.2 1 noname -0.1604 14 N8 3.9565 -1.7251 -4.8506 N.3 1 noname -0.0787 15 N9 1.9015 4.7470 -0.0443 N.2 1 noname -0.0787 16 N10 0.1675 -4.6524 -9.6445 N.1 1 noname -0.1840 17 C1 1.4914 -0.5106 -1.6436 C.2 1 noname -0.0002 18 C2 2.1718 0.7129 0.0699 C.2 1 noname 0.0476 19 C3 0.6659 -2.1607 -4.9615 C.2 1 noname 0.0204 20 C4 2.5305 0.3002 -1.1968 C.2 1 noname 0.0534 21 C5 2.9659 1.5708 0.9591 C.3 1 noname 0.0731 22 C6 1.5928 -1.2855 -2.8067 C.2 1 noname 0.1022 23 C7 -0.6376 -2.3172 -5.5736 C.2 1 noname -0.0075 24 C8 1.8080 -2.7805 -5.6188 C.2 1 noname 0.0218 25 C9 -0.6755 -1.1751 -0.6383 C.2 1 noname 0.0723 26 C10 -0.8018 -2.9984 -6.8111 C.2 1 noname -0.0025 27 C11 1.5656 -3.4202 -6.8784 C.2 1 noname 0.0197 28 C12 0.3027 -3.5272 -7.4720 C.2 1 noname 0.0042 29 C13 -1.9029 -1.8220 -4.9647 C.3 1 noname 0.0083 30 C14 3.2445 -2.8047 -5.3054 C.2 1 noname 0.0193 31 C15 -0.9639 -2.4928 -1.1167 C.2 1 noname 0.0302 32 C16 -2.2929 -2.9614 -1.0676 C.2 1 noname -0.0091 33 C17 2.6647 4.9995 1.0238 C.2 1 noname 0.1747 34 C18 -2.9525 -0.9517 0.0880 C.2 1 noname -0.0022 35 C19 -3.2917 -2.1979 -0.4527 C.2 1 noname -0.0401 36 C20 0.1993 -4.1239 -8.6317 C.1 1 noname 0.0604 37 C21 2.9085 6.3090 1.6078 C.3 1 noname 0.4548 38 C22 5.3809 -1.5878 -4.9260 C.3 1 noname -0.0085 39 H1 3.4243 0.4923 -1.6656 H 1 noname 0.0665 40 H2 2.7416 1.3247 1.9970 H 1 noname 0.0577 41 H3 4.0368 1.4555 0.7916 H 1 noname 0.0577 42 H4 -0.1804 -0.9021 -3.6057 H 1 noname 0.1375 43 H5 -1.7167 -3.1304 -7.2819 H 1 noname 0.0639 44 H6 2.3414 -3.8050 -7.4311 H 1 noname 0.0645 45 H7 -2.0507 -2.2986 -3.9957 H 1 noname 0.0280 46 H8 -2.7401 -2.0633 -5.6197 H 1 noname 0.0280 47 H9 -1.8443 -0.7416 -4.8331 H 1 noname 0.0280 48 H10 -2.5422 -3.8739 -1.4506 H 1 noname 0.0640 49 H11 3.4344 -1.0388 -4.4060 H 1 noname 0.1309 50 H12 -3.6433 -0.3925 0.5812 H 1 noname 0.0840 51 H13 -4.2452 -2.5545 -0.3818 H 1 noname 0.0639 52 H14 5.6301 -0.7050 -5.5148 H 1 noname 0.0396 53 H15 5.8066 -2.4724 -5.3996 H 1 noname 0.0396 54 H16 5.7894 -1.4815 -3.9211 H 1 noname 0.0396 @BOND 1 1 31 1 2 2 37 1 3 3 37 1 4 4 37 1 5 5 22 2 6 6 30 2 7 7 9 1 8 7 17 1 9 7 25 1 10 8 19 1 11 8 22 1 12 8 42 1 13 9 18 2 14 10 12 1 15 10 13 1 16 10 21 1 17 11 25 1 18 11 34 2 19 12 33 2 20 13 15 2 21 14 30 1 22 14 38 1 23 14 49 1 24 15 33 1 25 16 36 3 26 17 20 2 27 17 22 1 28 18 20 1 29 18 21 1 30 19 23 1 31 19 24 2 32 20 39 1 33 21 40 1 34 21 41 1 35 23 26 2 36 23 29 1 37 24 27 1 38 24 30 1 39 25 31 2 40 26 28 1 41 26 43 1 42 27 28 2 43 27 44 1 44 28 36 1 45 29 45 1 46 29 46 1 47 29 47 1 48 31 32 1 49 32 35 2 50 32 48 1 51 33 37 1 52 34 35 1 53 34 50 1 54 35 51 1 55 38 52 1 56 38 53 1 57 38 54 1 @SUBSTRUCTURE 1 noname 1