@MOLECULE 178364 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.0053 -2.2759 -1.8608 F 1 noname -0.1580 2 C1 4.7383 -2.2132 -2.1499 C.2 1 noname 0.0539 3 C2 4.1661 -3.0678 -3.1442 C.2 1 noname 0.0417 4 C3 3.8740 -1.2863 -1.4822 C.2 1 noname 0.0296 5 N1 4.9536 -3.9659 -3.7515 N.3 1 noname -0.1224 6 C4 2.7874 -3.0012 -3.5153 C.2 1 noname -0.0114 7 C5 2.4591 -1.2386 -1.7945 C.2 1 noname -0.0140 8 C6 4.4364 -5.1207 -4.1926 C.2 1 noname 0.0421 9 C7 1.9516 -2.0673 -2.8412 C.2 1 noname -0.0241 10 C8 1.5438 -0.4041 -1.0533 C.2 1 noname 0.0740 11 O1 5.1710 -5.9586 -4.7591 O.2 1 noname -0.2739 12 N2 3.1318 -5.3774 -4.0263 N.3 1 noname -0.0520 13 N3 2.0786 0.7332 -0.5983 N.2 1 noname -0.2345 14 C9 0.1745 -0.6088 -0.7058 C.2 1 noname 0.0432 15 C10 2.5876 -6.5925 -4.4904 C.3 1 noname 0.1001 16 C11 1.4511 1.6962 0.1048 C.2 1 noname 0.1043 17 C12 -0.5576 -1.8330 -1.0829 C.2 1 noname 0.0385 18 C13 -0.4900 0.3617 0.1041 C.2 1 noname 0.1077 19 C14 1.0905 -6.6334 -4.1774 C.3 1 noname 0.4013 20 N4 0.1582 1.5060 0.4558 N.2 1 noname -0.2057 21 N5 2.1811 2.7814 0.4049 N.3 1 noname -0.0512 22 O2 -0.9470 -2.1098 -2.2380 O.2 1 noname -0.2883 23 N6 -0.7612 -2.6806 0.1048 N.3 1 noname -0.0608 24 O3 -1.7732 0.1934 0.6045 O.3 1 noname -0.2253 25 F2 0.5613 -7.8149 -4.6287 F 1 noname -0.1696 26 F3 0.9040 -6.5370 -2.8226 F 1 noname -0.1696 27 F4 0.4646 -5.5848 -4.8006 F 1 noname -0.1696 28 C15 2.3201 3.1901 1.7756 C.3 1 noname 0.0380 29 C16 2.9629 3.3805 -0.6475 C.3 1 noname 0.0299 30 C17 -1.9420 -2.2712 0.8966 C.3 1 noname 0.0353 31 C18 0.0761 -3.7617 0.4486 C.3 1 noname 0.0034 32 C19 -1.8306 -0.8810 1.5766 C.3 1 noname 0.0843 33 C20 3.7561 3.7859 2.0753 C.3 1 noname 0.0625 34 C21 2.0629 1.9931 2.6933 C.3 1 noname -0.0468 35 C22 4.4678 3.1664 -0.2610 C.3 1 noname 0.0600 36 C23 1.2080 -3.2637 1.3496 C.3 1 noname -0.0519 37 C24 -3.0305 -0.6682 2.5017 C.3 1 noname -0.0342 38 C25 -0.5045 -0.8630 2.3396 C.3 1 noname -0.0342 39 O4 4.8155 3.4122 1.1421 O.3 1 noname -0.3783 40 H1 4.2946 -0.6148 -0.7337 H 1 noname 0.0660 41 H2 5.9369 -3.7725 -3.8769 H 1 noname 0.1386 42 H3 2.3828 -3.6475 -4.2942 H 1 noname 0.0640 43 H4 0.9043 -1.9853 -3.1317 H 1 noname 0.0630 44 H5 2.5737 -4.6740 -3.5637 H 1 noname 0.1327 45 H6 2.7077 -6.5675 -5.5735 H 1 noname 0.0527 46 H7 3.0783 -7.3705 -3.9055 H 1 noname 0.0527 47 H8 1.5425 3.9452 1.8904 H 1 noname 0.0493 48 H9 2.7472 2.8050 -1.5477 H 1 noname 0.0459 49 H10 2.7418 4.4474 -0.6166 H 1 noname 0.0459 50 H11 -2.7487 -2.1950 0.1676 H 1 noname 0.0465 51 H12 -2.0014 -3.0048 1.7006 H 1 noname 0.0465 52 H13 -0.5499 -4.4374 1.0315 H 1 noname 0.0433 53 H14 0.5131 -4.0984 -0.4914 H 1 noname 0.0433 54 H15 3.6814 4.8673 1.9608 H 1 noname 0.0582 55 H16 4.0853 3.3597 3.0230 H 1 noname 0.0582 56 H17 2.1313 2.3115 3.7335 H 1 noname 0.0247 57 H18 1.0670 1.5945 2.5001 H 1 noname 0.0247 58 H19 2.8073 1.2206 2.5001 H 1 noname 0.0247 59 H20 4.6793 2.1065 -0.4026 H 1 noname 0.0580 60 H21 5.0409 3.9144 -0.8089 H 1 noname 0.0580 61 H22 0.9229 -3.3891 2.3941 H 1 noname 0.0243 62 H23 2.1121 -3.8382 1.1482 H 1 noname 0.0243 63 H24 1.3953 -2.2090 1.1482 H 1 noname 0.0243 64 H25 -2.7036 -0.7262 3.5399 H 1 noname 0.0260 65 H26 -3.4660 0.3129 2.3122 H 1 noname 0.0260 66 H27 -3.7768 -1.4397 2.3122 H 1 noname 0.0260 67 H28 -0.7020 -0.8657 3.4115 H 1 noname 0.0260 68 H29 0.0787 -1.7451 2.0753 H 1 noname 0.0260 69 H30 0.0545 0.0347 2.0753 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 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 19 25 1 27 19 26 1 28 19 27 1 29 28 21 1 30 21 29 1 31 23 30 1 32 23 31 1 33 24 32 1 34 28 33 1 35 28 34 1 36 29 35 1 37 30 32 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 35 39 1 43 4 40 1 44 5 41 1 45 6 42 1 46 9 43 1 47 12 44 1 48 15 45 1 49 15 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 33 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 62 35 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 37 66 1 70 38 67 1 71 38 68 1 72 38 69 1 @SUBSTRUCTURE 1 noname 1