@MOLECULE 76960060 67 66 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8530 3.1192 -0.5826 O.2 1 noname -0.2961 2 O2 -6.4293 0.5118 1.1551 O.3 1 noname -0.2138 3 O3 -5.6838 -1.4954 0.4567 O.2 1 noname -0.2494 4 O4 -1.5062 -0.7394 -4.0098 O.2 1 noname -0.2985 5 N1 -3.8468 1.2205 0.0621 N.3 1 noname -0.0713 6 N2 -2.5328 -2.3596 -2.8462 N.3 1 noname -0.0909 7 C1 4.6938 2.7651 1.7246 C.3 1 noname -0.0533 8 C2 5.8025 1.8179 2.1880 C.3 1 noname -0.0533 9 C3 3.3835 1.9874 1.5861 C.3 1 noname -0.0533 10 C4 7.1128 2.5956 2.3264 C.3 1 noname -0.0533 11 C5 2.2748 2.9346 1.1228 C.3 1 noname -0.0533 12 C6 8.2214 1.6484 2.7898 C.3 1 noname -0.0533 13 C7 0.9645 2.1569 0.9843 C.3 1 noname -0.0533 14 C8 9.5318 2.4261 2.9282 C.3 1 noname -0.0533 15 C9 -0.1442 3.1041 0.5210 C.3 1 noname -0.0528 16 C10 10.6404 1.4789 3.3916 C.3 1 noname -0.0533 17 C11 -1.4545 2.3264 0.3825 C.3 1 noname -0.0450 18 C12 11.9508 2.2566 3.5300 C.3 1 noname -0.0535 19 C13 -2.5631 3.2736 -0.0809 C.3 1 noname 0.0212 20 C14 13.0594 1.3094 3.9934 C.3 1 noname -0.0561 21 C15 -3.8135 2.5315 -0.2129 C.2 1 noname 0.0407 22 C16 14.3698 2.0871 4.1318 C.3 1 noname -0.0654 23 C17 -4.7590 0.3819 -0.6108 C.3 1 noname 0.1004 24 C18 -3.9906 -0.6972 -1.3763 C.3 1 noname -0.0195 25 C19 -3.0597 -0.0354 -2.3943 C.3 1 noname 0.0230 26 C20 -5.6473 -0.2496 0.3606 C.2 1 noname 0.1440 27 C21 -2.3265 -1.0652 -3.1247 C.2 1 noname 0.0325 28 H1 4.5675 3.5624 2.4569 H 1 noname 0.0266 29 H2 4.9638 3.1965 0.7607 H 1 noname 0.0266 30 H3 5.5324 1.3865 3.1518 H 1 noname 0.0266 31 H4 5.9288 1.0206 1.4556 H 1 noname 0.0266 32 H5 3.1134 1.5560 2.5500 H 1 noname 0.0266 33 H6 3.5098 1.1901 0.8538 H 1 noname 0.0266 34 H7 6.9865 3.3929 3.0588 H 1 noname 0.0266 35 H8 7.3828 3.0270 1.3625 H 1 noname 0.0266 36 H9 2.1485 3.7319 1.8551 H 1 noname 0.0266 37 H10 2.5449 3.3660 0.1589 H 1 noname 0.0266 38 H11 7.9514 1.2170 3.7536 H 1 noname 0.0266 39 H12 8.3478 0.8511 2.0574 H 1 noname 0.0266 40 H13 0.6945 1.7255 1.9482 H 1 noname 0.0266 41 H14 1.0908 1.3596 0.2520 H 1 noname 0.0266 42 H15 9.4055 3.2234 3.6606 H 1 noname 0.0266 43 H16 9.8018 2.8575 1.9643 H 1 noname 0.0266 44 H17 -0.2705 3.9014 1.2533 H 1 noname 0.0267 45 H18 0.1259 3.5355 -0.4429 H 1 noname 0.0267 46 H19 10.3704 1.0475 4.3554 H 1 noname 0.0266 47 H20 10.7668 0.6816 2.6592 H 1 noname 0.0266 48 H21 -1.7245 1.8950 1.3464 H 1 noname 0.0271 49 H22 -1.3282 1.5291 -0.3498 H 1 noname 0.0271 50 H23 11.8244 3.0539 4.2624 H 1 noname 0.0266 51 H24 12.2208 2.6880 2.5661 H 1 noname 0.0266 52 H25 -2.6895 4.0709 0.6515 H 1 noname 0.0361 53 H26 -2.2931 3.7050 -1.0447 H 1 noname 0.0361 54 H27 12.7894 0.8780 4.9573 H 1 noname 0.0264 55 H28 13.1858 0.5121 3.2610 H 1 noname 0.0264 56 H29 15.1596 1.4123 4.4619 H 1 noname 0.0230 57 H30 14.2434 2.8844 4.8642 H 1 noname 0.0230 58 H31 14.6398 2.5185 3.1679 H 1 noname 0.0230 59 H32 -5.3484 0.9739 -1.3110 H 1 noname 0.0578 60 H33 -3.2434 0.8483 0.7241 H 1 noname 0.1318 61 H34 -4.6958 -1.3455 -1.8965 H 1 noname 0.0293 62 H35 -3.4012 -1.2893 -0.6761 H 1 noname 0.0293 63 H36 -3.6491 0.5566 -3.0944 H 1 noname 0.0361 64 H37 -2.3546 0.6128 -1.8741 H 1 noname 0.0361 65 H38 -6.6751 0.1951 2.0493 H 1 noname 0.2213 66 H39 -3.1693 -2.6124 -2.1593 H 1 noname 0.1271 67 H40 -2.0457 -3.0438 -3.3314 H 1 noname 0.1271 @BOND 1 1 21 2 2 2 26 1 3 2 65 1 4 3 26 2 5 4 27 2 6 5 21 1 7 23 5 1 8 5 60 1 9 6 27 1 10 6 66 1 11 6 67 1 12 7 8 1 13 7 9 1 14 7 28 1 15 7 29 1 16 8 10 1 17 8 30 1 18 8 31 1 19 9 11 1 20 9 32 1 21 9 33 1 22 10 12 1 23 10 34 1 24 10 35 1 25 11 13 1 26 11 36 1 27 11 37 1 28 12 14 1 29 12 38 1 30 12 39 1 31 13 15 1 32 13 40 1 33 13 41 1 34 14 16 1 35 14 42 1 36 14 43 1 37 15 17 1 38 15 44 1 39 15 45 1 40 16 18 1 41 16 46 1 42 16 47 1 43 17 19 1 44 17 48 1 45 17 49 1 46 18 20 1 47 18 50 1 48 18 51 1 49 19 21 1 50 19 52 1 51 19 53 1 52 20 22 1 53 20 54 1 54 20 55 1 55 22 56 1 56 22 57 1 57 22 58 1 58 23 24 1 59 23 26 1 60 23 59 1 61 24 25 1 62 24 61 1 63 24 62 1 64 25 27 1 65 25 63 1 66 25 64 1 @SUBSTRUCTURE 1 noname 1