@MOLECULE 116022 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5467 -5.4669 -3.7537 F 1 noname -0.1548 2 C1 -0.1953 -4.2569 -4.0778 C.2 1 noname 0.0797 3 C2 0.8804 -3.5757 -3.4252 C.2 1 noname 0.0913 4 C3 -0.8548 -3.5267 -5.1024 C.2 1 noname 0.0265 5 C4 1.2535 -2.2241 -3.7244 C.2 1 noname 0.0797 6 C5 1.6222 -4.4090 -2.4591 C.2 1 noname 0.0495 7 C6 -0.4781 -2.1722 -5.4766 C.2 1 noname 0.0123 8 F2 2.2028 -1.6384 -3.0549 F 1 noname -0.1548 9 C7 0.5781 -1.5392 -4.7534 C.2 1 noname 0.0265 10 O1 1.2915 -5.6033 -2.2955 O.2 1 noname -0.2873 11 N1 2.7526 -3.8524 -1.6801 N.3 1 noname -0.0559 12 C8 -1.1258 -1.4124 -6.5334 C.2 1 noname 0.0478 13 C9 3.8469 -3.0100 -2.2623 C.3 1 noname 0.0645 14 C10 2.8412 -4.2129 -0.2358 C.3 1 noname 0.0229 15 N2 -0.6446 -0.1402 -6.8288 N.2 1 noname -0.2213 16 C11 -2.2517 -1.8691 -7.3037 C.2 1 noname 0.0415 17 C12 3.7712 -1.7717 -1.4467 C.2 1 noname 0.0179 18 C13 2.9900 -2.9264 0.6364 C.3 1 noname 0.0324 19 C14 -1.1787 0.6762 -7.7805 C.2 1 noname 0.0456 20 C15 -2.8243 -3.0230 -7.1670 C.1 1 noname -0.0100 21 C16 -2.7945 -1.0156 -8.2819 C.2 1 noname 0.0371 22 N3 3.9416 -0.4993 -1.8308 N.2 1 noname -0.1539 23 N4 3.4253 -1.7879 -0.1397 N.3 1 noname 0.0134 24 N5 -2.2471 0.2148 -8.4846 N.2 1 noname -0.2300 25 C17 -3.2520 -4.1120 -6.9315 C.1 1 noname -0.0269 26 C18 -3.9405 -1.4475 -9.0767 C.3 1 noname 0.0467 27 N6 3.7740 0.2385 -0.7767 N.2 1 noname -0.1514 28 C19 3.4680 -0.5207 0.2925 C.2 1 noname 0.0225 29 C20 -3.7089 -5.3048 -6.6532 C.2 1 noname -0.0258 30 C21 -3.5602 -1.4536 -10.5586 C.3 1 noname -0.0597 31 C22 3.2295 -0.0542 1.6552 C.3 1 noname 0.1043 32 C23 -4.5549 -5.4887 -5.5223 C.2 1 noname 0.0129 33 C24 -3.4052 -6.3899 -7.5288 C.2 1 noname -0.0243 34 O2 2.1320 0.8468 1.6619 O.3 1 noname -0.3768 35 N7 -5.0523 -6.7581 -5.3453 N.2 1 noname -0.2633 36 C25 -3.9365 -7.6862 -7.3148 C.2 1 noname -0.0315 37 C26 1.9001 1.3005 2.9873 C.3 1 noname 0.0362 38 C27 -4.7835 -7.8319 -6.1762 C.2 1 noname 0.0173 39 N8 -5.3272 -9.0267 -5.9070 N.3 1 noname -0.1209 40 H1 -1.6771 -4.0222 -5.6185 H 1 noname 0.0660 41 H2 0.8734 -0.5171 -4.9906 H 1 noname 0.0660 42 H3 4.8008 -3.4944 -2.0539 H 1 noname 0.0517 43 H4 3.5767 -2.7568 -3.2875 H 1 noname 0.0517 44 H5 1.8830 -4.6678 0.0154 H 1 noname 0.0452 45 H6 3.7616 -4.7870 -0.1295 H 1 noname 0.0452 46 H7 1.9972 -2.6546 0.9948 H 1 noname 0.0487 47 H8 3.7970 -3.1021 1.3478 H 1 noname 0.0487 48 H9 -0.7649 1.6661 -7.9724 H 1 noname 0.1061 49 H10 -4.1375 -2.4786 -8.7831 H 1 noname 0.0329 50 H11 -4.7069 -0.6851 -8.9366 H 1 noname 0.0329 51 H12 -3.4709 -2.4827 -10.9066 H 1 noname 0.0234 52 H13 -4.3314 -0.9412 -11.1338 H 1 noname 0.0234 53 H14 -2.6073 -0.9412 -10.6913 H 1 noname 0.0234 54 H15 2.9195 -0.9182 2.2431 H 1 noname 0.0649 55 H16 4.1025 0.5249 1.9562 H 1 noname 0.0649 56 H17 -4.8106 -4.6928 -4.8229 H 1 noname 0.0853 57 H18 -2.7500 -6.2241 -8.3840 H 1 noname 0.0637 58 H19 -3.7085 -8.5171 -7.9825 H 1 noname 0.0656 59 H20 1.7841 0.4427 3.6499 H 1 noname 0.0529 60 H21 2.7457 1.9034 3.3182 H 1 noname 0.0529 61 H22 0.9924 1.9034 3.0114 H 1 noname 0.0529 62 H23 -6.3283 -9.1146 -5.8056 H 1 noname 0.1257 63 H24 -4.7360 -9.8392 -5.8056 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 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 2 23 17 23 1 24 18 23 1 25 19 24 2 26 20 25 3 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 28 2 34 28 31 1 35 29 32 2 36 29 33 1 37 31 34 1 38 32 35 1 39 33 36 2 40 34 37 1 41 35 38 2 42 36 38 1 43 38 39 1 44 4 40 1 45 9 41 1 46 13 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 26 49 1 54 26 50 1 55 30 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 61 33 57 1 62 36 58 1 63 37 59 1 64 37 60 1 65 37 61 1 66 39 62 1 67 39 63 1 @SUBSTRUCTURE 1 noname 1