@MOLECULE 116136 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 2.4871 0.9978 -2.0552 F 1 noname -0.1568 2 C1 1.2146 1.2406 -2.1752 C.2 1 noname 0.0676 3 C2 0.5451 2.1581 -1.3061 C.2 1 noname 0.0465 4 C3 0.4277 0.6038 -3.1784 C.2 1 noname 0.0321 5 C4 1.3008 2.9372 -0.3260 C.2 1 noname 0.0324 6 C5 -0.8519 2.4405 -1.3503 C.2 1 noname 0.0037 7 C6 -0.9792 0.8826 -3.2845 C.2 1 noname -0.0001 8 O1 1.3404 2.6124 0.8804 O.2 1 noname -0.2913 9 N1 2.0202 4.1358 -0.8363 N.3 1 noname -0.0633 10 C7 -1.6136 1.7950 -2.3546 C.2 1 noname -0.0216 11 C8 -1.7996 0.2783 -4.3112 C.2 1 noname 0.0476 12 C9 2.5273 4.8835 0.3610 C.3 1 noname 0.0190 13 C10 1.4316 4.9383 -1.9812 C.3 1 noname 0.0190 14 N2 -2.8924 1.0155 -4.7148 N.2 1 noname -0.2222 15 C11 -1.5856 -1.0183 -4.9240 C.2 1 noname 0.0406 16 C12 1.5344 6.0059 0.8202 C.3 1 noname 0.0120 17 C13 0.7748 6.2844 -1.5897 C.3 1 noname 0.0120 18 C14 -3.8045 0.5838 -5.6281 C.2 1 noname 0.0454 19 C15 -0.6141 -1.8666 -4.7078 C.1 1 noname -0.0101 20 C16 -2.5534 -1.4416 -5.8660 C.2 1 noname 0.0370 21 N3 0.3952 6.2708 -0.1476 N.3 1 noname -0.2943 22 N4 -3.6145 -0.6447 -6.1790 N.2 1 noname -0.2309 23 C17 0.2705 -2.6734 -4.5390 C.1 1 noname -0.0269 24 C18 -2.4141 -2.7450 -6.5090 C.3 1 noname 0.0467 25 C19 -0.0709 7.6649 0.0334 C.3 1 noname 0.0479 26 C20 1.2287 -3.5500 -4.3584 C.2 1 noname -0.0258 27 C21 -3.6370 -3.6061 -6.1865 C.3 1 noname -0.0597 28 C22 -0.6307 8.1296 1.3509 C.2 1 noname 0.0971 29 C23 2.3927 -3.1835 -3.6174 C.2 1 noname 0.0129 30 C24 1.1343 -4.8793 -4.8879 C.2 1 noname -0.0243 31 O2 -1.9529 8.3603 1.5625 O.3 1 noname -0.3213 32 C25 0.1166 8.5093 2.4722 C.2 1 noname 0.0593 33 N5 3.3725 -4.1396 -3.4468 N.2 1 noname -0.2633 34 C26 2.1630 -5.8490 -4.6965 C.2 1 noname -0.0315 35 N6 -2.0630 8.8662 2.7589 N.2 1 noname -0.1607 36 C27 -0.8565 8.9965 3.3493 C.2 1 noname 0.0680 37 C28 3.2965 -5.4231 -3.9471 C.2 1 noname 0.0173 38 C29 -0.6099 9.5514 4.6770 C.3 1 noname 0.0474 39 N7 4.3024 -6.2801 -3.7251 N.3 1 noname -0.1209 40 H1 0.9024 -0.0970 -3.8652 H 1 noname 0.0660 41 H2 -1.3201 3.1244 -0.6424 H 1 noname 0.0631 42 H3 -2.6828 1.9994 -2.4115 H 1 noname 0.0629 43 H4 2.5707 4.1480 1.1643 H 1 noname 0.0449 44 H5 3.4382 5.3805 0.0273 H 1 noname 0.0449 45 H6 2.2821 5.1950 -2.6128 H 1 noname 0.0449 46 H7 0.6268 4.3184 -2.3762 H 1 noname 0.0449 47 H8 1.0558 5.6389 1.7281 H 1 noname 0.0444 48 H9 2.1085 6.9322 0.8429 H 1 noname 0.0444 49 H10 1.5357 7.0580 -1.6922 H 1 noname 0.0444 50 H11 -0.1599 6.3623 -2.1450 H 1 noname 0.0444 51 H12 -4.6579 1.2011 -5.9087 H 1 noname 0.1061 52 H13 -2.4209 -2.5522 -7.5818 H 1 noname 0.0329 53 H14 -1.5477 -3.2168 -6.0455 H 1 noname 0.0329 54 H15 0.8294 8.2625 -0.1093 H 1 noname 0.0503 55 H16 -0.9019 7.7559 -0.6661 H 1 noname 0.0503 56 H17 -3.7503 -3.6858 -5.1053 H 1 noname 0.0234 57 H18 -4.5283 -3.1452 -6.6122 H 1 noname 0.0234 58 H19 -3.5035 -4.6006 -6.6122 H 1 noname 0.0234 59 H20 2.5311 -2.1906 -3.1893 H 1 noname 0.0853 60 H21 0.2486 -5.1628 -5.4564 H 1 noname 0.0637 61 H22 1.1937 8.4419 2.6250 H 1 noname 0.0668 62 H23 2.0872 -6.8586 -5.1002 H 1 noname 0.0656 63 H24 -0.4772 8.7390 5.3914 H 1 noname 0.0296 64 H25 0.2908 10.1648 4.6528 H 1 noname 0.0296 65 H26 -1.4592 10.1648 4.9779 H 1 noname 0.0296 66 H27 4.1143 -7.2689 -3.6414 H 1 noname 0.1257 67 H28 5.2488 -5.9372 -3.6414 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 2 35 29 33 1 36 30 34 2 37 31 35 1 38 32 36 1 39 33 37 2 40 34 37 1 41 35 36 2 42 36 38 1 43 37 39 1 44 4 40 1 45 6 41 1 46 10 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 18 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 27 56 1 61 27 57 1 62 27 58 1 63 29 59 1 64 30 60 1 65 32 61 1 66 34 62 1 67 38 63 1 68 38 64 1 69 38 65 1 70 39 66 1 71 39 67 1 @SUBSTRUCTURE 1 noname 1