@MOLECULE 172224 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 5.7445 -1.1430 2.4898 F 1 noname -0.1570 2 C1 4.4500 -1.0542 2.5835 C.2 1 noname 0.0637 3 C2 3.8209 -0.3683 3.6736 C.2 1 noname 0.0393 4 C3 3.5913 -1.6325 1.6101 C.2 1 noname 0.0195 5 C4 4.5544 0.4108 4.6829 C.2 1 noname 0.0311 6 C5 2.4136 -0.3193 3.8692 C.2 1 noname -0.0003 7 C6 2.1299 -1.5395 1.7126 C.2 1 noname -0.0104 8 O1 4.1310 0.5023 5.8555 O.2 1 noname -0.2914 9 N1 5.7967 1.0777 4.2760 N.3 1 noname -0.0634 10 C7 1.5834 -0.9065 2.8795 C.2 1 noname -0.0350 11 C8 1.2272 -2.0398 0.6572 C.2 1 noname -0.0052 12 C9 6.5987 1.5675 5.4075 C.3 1 noname 0.0194 13 C10 5.9315 1.8992 3.0432 C.3 1 noname 0.0194 14 C11 -0.1673 -2.4360 0.8172 C.2 1 noname 0.0144 15 C12 1.8036 -2.1348 -0.6522 C.2 1 noname -0.0206 16 C13 8.0070 1.0448 5.0255 C.3 1 noname 0.0191 17 C14 7.3297 1.4693 2.5093 C.3 1 noname 0.0191 18 C15 -0.9130 -2.3781 1.9045 C.1 1 noname -0.0194 19 C16 -0.8767 -2.9680 -0.2804 C.2 1 noname 0.0216 20 C17 1.0599 -2.6647 -1.7306 C.2 1 noname -0.0093 21 N2 8.3743 1.3162 3.5873 N.3 1 noname -0.0694 22 C18 -1.6393 -2.3399 2.8678 C.1 1 noname -0.0287 23 N3 -0.2309 -3.0613 -1.4819 N.2 1 noname -0.2584 24 C19 -2.2618 -3.4067 -0.1370 C.3 1 noname 0.0440 25 C20 9.6685 1.4246 3.2571 C.2 1 noname 0.0410 26 C21 -2.4244 -2.2918 3.9476 C.2 1 noname -0.0258 27 C22 -2.3642 -4.8937 -0.4824 C.3 1 noname -0.0597 28 O2 9.9943 1.6493 2.0715 O.2 1 noname -0.2963 29 C23 10.6979 1.2803 4.2823 C.3 1 noname 0.0097 30 C24 -1.9642 -1.6424 5.1347 C.2 1 noname 0.0129 31 C25 -3.7322 -2.8837 3.9567 C.2 1 noname -0.0244 32 N4 -2.8144 -1.6247 6.2248 N.2 1 noname -0.2633 33 C26 -4.5935 -2.8539 5.0926 C.2 1 noname -0.0315 34 C27 -4.0732 -2.1921 6.2384 C.2 1 noname 0.0172 35 N5 -4.8171 -2.1178 7.3505 N.3 1 noname -0.1209 36 H1 4.0592 -2.1536 0.7748 H 1 noname 0.0660 37 H2 1.9839 0.1545 4.7518 H 1 noname 0.0631 38 H3 0.5030 -0.8707 3.0187 H 1 noname 0.0629 39 H4 6.5971 2.6569 5.3692 H 1 noname 0.0449 40 H5 6.2558 1.0533 6.3053 H 1 noname 0.0449 41 H6 5.1672 1.5672 2.3405 H 1 noname 0.0449 42 H7 5.9751 2.9451 3.3470 H 1 noname 0.0449 43 H8 2.8249 -1.7985 -0.8309 H 1 noname 0.0645 44 H9 8.7202 1.6158 5.6200 H 1 noname 0.0449 45 H10 7.9684 -0.0408 5.1153 H 1 noname 0.0449 46 H11 7.2053 0.4720 2.0876 H 1 noname 0.0449 47 H12 7.6843 2.2864 1.8811 H 1 noname 0.0449 48 H13 1.4735 -2.7654 -2.7341 H 1 noname 0.0839 49 H14 -2.5031 -3.2970 0.9203 H 1 noname 0.0329 50 H15 -2.8300 -2.8549 -0.8858 H 1 noname 0.0329 51 H16 -2.4044 -5.4783 0.4367 H 1 noname 0.0234 52 H17 -3.2684 -5.0700 -1.0650 H 1 noname 0.0234 53 H18 -1.4926 -5.1922 -1.0650 H 1 noname 0.0234 54 H19 10.2395 1.3446 5.2692 H 1 noname 0.0324 55 H20 11.1879 0.3130 4.1716 H 1 noname 0.0324 56 H21 11.4349 2.0757 4.1716 H 1 noname 0.0324 57 H22 -0.9844 -1.1702 5.2072 H 1 noname 0.0853 58 H23 -4.0895 -3.3810 3.0550 H 1 noname 0.0637 59 H24 -5.5847 -3.3074 5.0856 H 1 noname 0.0656 60 H25 -4.3704 -2.0898 8.2559 H 1 noname 0.1257 61 H26 -5.8245 -2.0898 7.2832 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 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 2 33 26 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 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 20 48 1 52 24 49 1 53 24 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