@MOLECULE 116186 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 2.3545 0.7808 -1.3201 F 1 noname -0.1548 2 C1 1.3848 0.8881 -0.4594 C.2 1 noname 0.0796 3 C2 1.2500 2.0207 0.4105 C.2 1 noname 0.0913 4 C3 0.3836 -0.1069 -0.3129 C.2 1 noname 0.0265 5 C4 0.2591 2.2202 1.4283 C.2 1 noname 0.0796 6 C5 2.1422 3.1429 0.2536 C.2 1 noname 0.0487 7 C6 -0.6577 0.0479 0.6636 C.2 1 noname 0.0122 8 F2 0.2566 3.2626 2.2068 F 1 noname -0.1548 9 C7 -0.7156 1.1987 1.5223 C.2 1 noname 0.0265 10 O1 3.1405 3.2469 0.9986 O.2 1 noname -0.2875 11 N1 1.8873 4.1849 -0.7908 N.3 1 noname -0.0585 12 C8 -1.6705 -0.9626 0.8001 C.2 1 noname 0.0478 13 C9 2.7513 5.4013 -0.5973 C.3 1 noname 0.0274 14 C10 0.4392 4.4168 -1.1835 C.3 1 noname 0.0192 15 N2 -2.8824 -0.5059 1.2798 N.2 1 noname -0.2213 16 C11 -1.5470 -2.3662 0.5258 C.2 1 noname 0.0415 17 C12 2.0540 6.5075 0.2545 C.3 1 noname 0.0138 18 C13 4.2421 5.2923 -0.1554 C.3 1 noname -0.0478 19 C14 -0.1734 5.7822 -0.7478 C.3 1 noname 0.0113 20 C15 -3.9498 -1.2941 1.5473 C.2 1 noname 0.0456 21 C16 -0.4980 -3.0221 0.0543 C.1 1 noname -0.0100 22 C17 -2.6664 -3.1787 0.8130 C.2 1 noname 0.0371 23 N3 0.5651 6.3859 0.3908 N.3 1 noname -0.3034 24 N4 -3.8081 -2.6227 1.3110 N.2 1 noname -0.2300 25 C18 0.4376 -3.6487 -0.3785 C.1 1 noname -0.0269 26 C19 -2.6011 -4.6179 0.5760 C.3 1 noname 0.0467 27 C20 -0.0044 7.6961 0.7013 C.3 1 noname -0.0132 28 C21 1.4725 -4.3288 -0.8564 C.2 1 noname -0.0258 29 C22 -2.8328 -5.3625 1.8923 C.3 1 noname -0.0597 30 C23 2.6249 -3.6432 -1.3451 C.2 1 noname 0.0129 31 C24 1.4873 -5.7626 -0.9017 C.2 1 noname -0.0243 32 N5 3.6759 -4.3901 -1.8277 N.2 1 noname -0.2633 33 C25 2.5825 -6.5239 -1.4041 C.2 1 noname -0.0315 34 C26 3.6894 -5.7691 -1.8709 C.2 1 noname 0.0173 35 N6 4.7630 -6.4043 -2.3603 N.3 1 noname -0.1209 36 H1 0.4143 -0.9903 -0.9507 H 1 noname 0.0660 37 H2 -1.5134 1.2986 2.2583 H 1 noname 0.0660 38 H3 2.8196 5.6139 -1.6642 H 1 noname 0.0482 39 H4 0.4430 4.4252 -2.2735 H 1 noname 0.0449 40 H5 -0.1221 3.6523 -0.6463 H 1 noname 0.0449 41 H6 2.4331 6.3933 1.2700 H 1 noname 0.0446 42 H7 2.2052 7.4444 -0.2815 H 1 noname 0.0446 43 H8 4.2991 5.2882 0.9331 H 1 noname 0.0247 44 H9 4.6700 4.3687 -0.5452 H 1 noname 0.0247 45 H10 4.7998 6.1439 -0.5452 H 1 noname 0.0247 46 H11 -0.0377 6.4742 -1.5789 H 1 noname 0.0443 47 H12 -1.1738 5.5776 -0.3666 H 1 noname 0.0443 48 H13 -4.8799 -0.8785 1.9349 H 1 noname 0.1061 49 H14 -3.4356 -4.8509 -0.0854 H 1 noname 0.0329 50 H15 -1.5792 -4.8231 0.2572 H 1 noname 0.0329 51 H16 -0.0590 7.8216 1.7826 H 1 noname 0.0394 52 H17 0.6267 8.4766 0.2763 H 1 noname 0.0394 53 H18 -1.0057 7.7670 0.2763 H 1 noname 0.0394 54 H19 -2.8012 -6.4371 1.7123 H 1 noname 0.0234 55 H20 -2.0547 -5.0905 2.6055 H 1 noname 0.0234 56 H21 -3.8077 -5.0905 2.2969 H 1 noname 0.0234 57 H22 2.7020 -2.5559 -1.3498 H 1 noname 0.0853 58 H23 0.6165 -6.3048 -0.5332 H 1 noname 0.0637 59 H24 2.5740 -7.6135 -1.4298 H 1 noname 0.0656 60 H25 4.7221 -7.3965 -2.5448 H 1 noname 0.1257 61 H26 5.6130 -5.8909 -2.5448 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 13 11 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 16 22 2 23 17 23 1 24 19 23 1 25 20 24 2 26 21 25 3 27 22 26 1 28 22 24 1 29 23 27 1 30 25 28 1 31 26 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1