@MOLECULE 178460 87 94 1 SMALL USER_CHARGES @ATOM 1 F1 -0.2783 2.5141 -7.6625 F 1 noname -0.1579 2 C1 0.8633 2.0434 -7.2527 C.2 1 noname 0.0542 3 C2 1.6326 1.1600 -8.0680 C.2 1 noname 0.0417 4 C3 1.3875 2.3920 -5.9760 C.2 1 noname 0.0296 5 N1 1.1840 0.9885 -9.3375 N.3 1 noname -0.1113 6 C4 2.8491 0.5277 -7.6185 C.2 1 noname -0.0111 7 C5 2.6501 1.8473 -5.5514 C.2 1 noname -0.0137 8 C6 2.0554 1.3030 -10.4079 C.2 1 noname 0.1223 9 C7 3.3497 0.8760 -6.3492 C.2 1 noname -0.0241 10 C8 3.2338 2.2550 -4.3042 C.2 1 noname 0.0739 11 O1 2.9732 2.1382 -10.2580 O.2 1 noname -0.2541 12 N2 1.8675 0.6549 -11.6480 N.3 1 noname -0.1241 13 N3 2.3708 2.3402 -3.2527 N.2 1 noname -0.2347 14 C9 4.6060 2.5614 -4.0457 C.2 1 noname 0.0430 15 C10 2.8123 0.6182 -12.6203 C.2 1 noname -0.0211 16 C11 2.7075 2.6681 -1.9800 C.2 1 noname 0.1041 17 C12 5.6523 2.5853 -5.1096 C.2 1 noname 0.0378 18 C13 4.9834 2.8572 -2.7040 C.2 1 noname 0.1076 19 C14 2.2990 0.2388 -13.8839 C.2 1 noname 0.0192 20 C15 4.2250 0.9305 -12.4981 C.2 1 noname -0.0180 21 N4 4.0276 2.9009 -1.7393 N.2 1 noname -0.2059 22 N5 1.7417 2.7665 -1.0029 N.3 1 noname -0.0527 23 O2 5.8986 1.6070 -5.8477 O.2 1 noname -0.2885 24 N6 6.3694 3.8718 -5.2091 N.3 1 noname -0.0628 25 O3 6.2813 3.0400 -2.2695 O.3 1 noname -0.2253 26 N7 3.1597 0.2176 -14.9332 N.2 1 noname -0.2568 27 C16 5.1013 0.8950 -13.6303 C.2 1 noname -0.0252 28 C17 0.4398 3.3372 -1.3821 C.3 1 noname 0.0325 29 C18 2.0613 2.3208 0.3594 C.3 1 noname 0.0325 30 C19 7.4728 3.9678 -4.2315 C.3 1 noname 0.0351 31 C20 6.0401 4.8888 -6.1286 C.3 1 noname -0.0053 32 C21 6.9716 4.1957 -2.7857 C.3 1 noname 0.0843 33 C22 4.4900 0.5317 -14.8868 C.2 1 noname 0.0255 34 C23 -0.4637 3.6767 -0.1432 C.3 1 noname 0.0713 35 C24 0.9728 2.7516 1.4104 C.3 1 noname 0.0713 36 C25 8.1597 4.5268 -1.8803 C.3 1 noname -0.0342 37 C26 5.9532 5.3362 -2.8409 C.3 1 noname -0.0342 38 N8 5.0470 0.4665 -16.1619 N.3 1 noname -0.0928 39 O4 0.3922 4.0060 0.9776 O.3 1 noname -0.3721 40 C27 -1.2221 2.4483 0.3901 C.3 1 noname -0.0229 41 C28 -0.2576 1.8232 1.4207 C.3 1 noname -0.0229 42 C29 4.8513 1.4859 -17.1681 C.3 1 noname 0.0397 43 C30 5.4240 -0.7591 -16.8251 C.3 1 noname 0.0397 44 C31 3.4558 1.1896 -17.8295 C.3 1 noname 0.0628 45 C32 6.0111 1.2165 -18.1516 C.3 1 noname -0.0333 46 C33 4.1014 -1.3500 -17.4421 C.3 1 noname 0.0628 47 C34 6.3824 -0.2698 -17.9345 C.3 1 noname -0.0333 48 O5 3.1546 -0.2728 -17.8856 O.3 1 noname -0.3780 49 H1 0.8280 3.0689 -5.3304 H 1 noname 0.0660 50 H2 0.2455 0.6429 -9.4791 H 1 noname 0.1386 51 H3 3.3816 -0.2019 -8.2286 H 1 noname 0.0640 52 H4 4.2632 0.4019 -5.9902 H 1 noname 0.0630 53 H5 0.9974 0.1852 -11.8537 H 1 noname 0.1385 54 H6 1.2560 -0.0331 -14.0465 H 1 noname 0.0857 55 H7 4.6403 1.1998 -11.5270 H 1 noname 0.0641 56 H8 6.1622 1.1287 -13.5416 H 1 noname 0.0656 57 H9 0.6815 4.2795 -1.8737 H 1 noname 0.0462 58 H10 -0.0600 2.5445 -1.9389 H 1 noname 0.0462 59 H11 2.0487 1.2322 0.3060 H 1 noname 0.0462 60 H12 2.9835 2.8433 0.6138 H 1 noname 0.0462 61 H13 7.9568 2.9913 -4.2496 H 1 noname 0.0465 62 H14 8.0320 4.8586 -4.5179 H 1 noname 0.0465 63 H15 5.7488 5.7884 -5.5865 H 1 noname 0.0399 64 H16 6.9052 5.1062 -6.7551 H 1 noname 0.0399 65 H17 5.2118 4.5579 -6.7551 H 1 noname 0.0399 66 H18 -1.1267 4.4970 -0.4183 H 1 noname 0.0616 67 H19 1.4517 2.8211 2.3871 H 1 noname 0.0616 68 H20 7.8561 4.4422 -0.8369 H 1 noname 0.0260 69 H21 8.9736 3.8297 -2.0795 H 1 noname 0.0260 70 H22 8.4959 5.5443 -2.0795 H 1 noname 0.0260 71 H23 5.6866 5.6347 -1.8270 H 1 noname 0.0260 72 H24 6.3875 6.1860 -3.3675 H 1 noname 0.0260 73 H25 5.0599 5.0004 -3.3675 H 1 noname 0.0260 74 H26 -2.1007 2.8059 0.9269 H 1 noname 0.0294 75 H27 -1.3360 1.7432 -0.4333 H 1 noname 0.0294 76 H28 0.0551 0.8513 1.0390 H 1 noname 0.0294 77 H29 -0.7238 1.8987 2.4031 H 1 noname 0.0294 78 H30 4.8769 2.4966 -16.7608 H 1 noname 0.0495 79 H31 5.8950 -1.4733 -16.1496 H 1 noname 0.0495 80 H32 2.6943 1.6138 -17.1751 H 1 noname 0.0583 81 H33 3.5198 1.5087 -18.8698 H 1 noname 0.0583 82 H34 5.6176 1.3165 -19.1632 H 1 noname 0.0284 83 H35 6.8610 1.8211 -17.8352 H 1 noname 0.0284 84 H36 4.3816 -1.8800 -18.3524 H 1 noname 0.0583 85 H37 3.5827 -1.8779 -16.6418 H 1 noname 0.0583 86 H38 7.3965 -0.3047 -17.5364 H 1 noname 0.0284 87 H39 6.1366 -0.8110 -18.8481 H 1 noname 0.0284 @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 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 35 39 1 46 38 42 1 47 38 43 1 48 40 41 1 49 42 44 1 50 42 45 1 51 43 46 1 52 43 47 1 53 44 48 1 54 45 47 1 55 46 48 1 56 4 49 1 57 5 50 1 58 6 51 1 59 9 52 1 60 12 53 1 61 19 54 1 62 20 55 1 63 27 56 1 64 28 57 1 65 28 58 1 66 29 59 1 67 29 60 1 68 30 61 1 69 30 62 1 70 31 63 1 71 31 64 1 72 31 65 1 73 34 66 1 74 35 67 1 75 36 68 1 76 36 69 1 77 36 70 1 78 37 71 1 79 37 72 1 80 37 73 1 81 40 74 1 82 40 75 1 83 41 76 1 84 41 77 1 85 42 78 1 86 43 79 1 87 44 80 1 88 44 81 1 89 45 82 1 90 45 83 1 91 46 84 1 92 46 85 1 93 47 86 1 94 47 87 1 @SUBSTRUCTURE 1 noname 1