@MOLECULE 71587795 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.7113 2.9455 0.8986 O.3 1 noname 0.0000 2 O2 1.9960 4.4241 -0.7419 O.2 1 noname 0.0000 3 N1 1.7388 -1.0230 0.2111 N.3 1 noname 0.0000 4 C1 0.3196 -0.4279 0.1804 C.3 1 noname 0.0000 5 C2 2.2324 -0.2609 -1.0224 C.3 1 noname 0.0000 6 C3 -0.1989 -0.3528 -1.3107 C.3 1 noname 0.0000 7 C4 1.1010 -0.2390 -2.1327 C.3 1 noname 0.0000 8 C5 0.2709 1.0209 0.7420 C.3 1 noname 0.0000 9 C6 2.5101 1.2550 -0.7016 C.3 1 noname 0.0000 10 C7 1.7715 -2.5869 0.0917 C.3 1 noname 0.0000 11 C8 1.2710 1.9403 -0.0156 C.3 1 noname 0.0000 12 C9 2.5849 -0.7419 1.4767 C.3 1 noname 0.0000 13 C10 1.2336 -3.2381 -1.2005 C.3 1 noname 0.0000 14 C11 1.0812 -3.3481 1.2915 C.3 1 noname 0.0000 15 C12 2.1288 4.1678 0.4945 C.2 1 noname 0.0000 16 C13 2.6637 5.1606 1.4643 C.3 1 noname 0.0000 17 C14 3.9448 4.6673 2.2231 C.3 1 noname 0.0000 18 C15 4.5083 5.6562 3.2534 C.3 1 noname 0.0000 19 C16 3.8189 3.4034 3.0916 C.3 1 noname 0.0000 20 C17 5.6229 4.8464 3.9084 C.3 1 noname 0.0000 21 C18 5.0964 3.4075 3.9398 C.3 1 noname 0.0000 22 C19 2.9597 6.4321 0.7109 C.2 1 noname 0.0000 23 C20 2.2586 7.6253 1.0050 C.2 1 noname 0.0000 24 C21 3.8810 6.4153 -0.3602 C.2 1 noname 0.0000 25 C22 2.4935 8.7797 0.2253 C.2 1 noname 0.0000 26 C23 4.0960 7.5637 -1.1485 C.2 1 noname 0.0000 27 C24 3.4031 8.7414 -0.8412 C.2 1 noname 0.0000 28 H1 -0.4055 -0.9708 0.7899 H 1 noname 0.0000 29 H2 3.1735 -0.6862 -1.4179 H 1 noname 0.0000 30 H3 -0.8387 0.5157 -1.5065 H 1 noname 0.0000 31 H4 -0.8286 -1.2087 -1.5862 H 1 noname 0.0000 32 H5 1.0808 0.6826 -2.7267 H 1 noname 0.0000 33 H6 1.1988 -1.0293 -2.8846 H 1 noname 0.0000 34 H7 -0.7433 1.4250 0.6136 H 1 noname 0.0000 35 H8 0.4469 1.0214 1.8222 H 1 noname 0.0000 36 H9 2.7407 1.7997 -1.6222 H 1 noname 0.0000 37 H10 3.4132 1.3618 -0.0940 H 1 noname 0.0000 38 H11 2.8394 -2.9129 0.0676 H 1 noname 0.0000 39 H12 0.6705 2.4163 -0.8103 H 1 noname 0.0000 40 H13 3.5692 -1.2148 1.4223 H 1 noname 0.0000 41 H14 2.0895 -1.1485 2.3727 H 1 noname 0.0000 42 H15 2.7616 0.2919 1.7156 H 1 noname 0.0000 43 H16 1.3411 -4.3184 -1.1960 H 1 noname 0.0000 44 H17 0.1664 -3.0075 -1.2591 H 1 noname 0.0000 45 H18 1.7986 -2.8550 -2.0503 H 1 noname 0.0000 46 H19 1.1193 -4.4225 1.1249 H 1 noname 0.0000 47 H20 0.0336 -3.0628 1.3607 H 1 noname 0.0000 48 H21 1.5337 -3.1547 2.2794 H 1 noname 0.0000 49 H22 1.8643 5.3267 2.2021 H 1 noname 0.0000 50 H23 4.7548 4.4819 1.5177 H 1 noname 0.0000 51 H24 3.7421 5.8852 3.9940 H 1 noname 0.0000 52 H25 4.8525 6.5923 2.8137 H 1 noname 0.0000 53 H26 2.9499 3.4953 3.7431 H 1 noname 0.0000 54 H27 3.7004 2.4929 2.5042 H 1 noname 0.0000 55 H28 5.7772 5.1992 4.9281 H 1 noname 0.0000 56 H29 6.5129 4.8886 3.2805 H 1 noname 0.0000 57 H30 4.8522 3.1322 4.9658 H 1 noname 0.0000 58 H31 5.8644 2.7469 3.5373 H 1 noname 0.0000 59 H32 1.5725 7.6618 1.7629 H 1 noname 0.0000 60 H33 4.3752 5.5521 -0.6194 H 1 noname 0.0000 61 H34 1.9905 9.6437 0.4473 H 1 noname 0.0000 62 H35 4.7417 7.5156 -1.9390 H 1 noname 0.0000 63 H36 3.5709 9.5837 -1.4051 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 15 1 3 2 15 2 4 3 4 1 5 3 5 1 6 3 10 1 7 3 12 1 8 4 6 1 9 4 8 1 10 4 28 1 11 5 7 1 12 5 9 1 13 5 29 1 14 6 7 1 15 6 30 1 16 6 31 1 17 7 32 1 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 11 1 23 9 36 1 24 9 37 1 25 10 13 1 26 10 14 1 27 10 38 1 28 11 39 1 29 12 40 1 30 12 41 1 31 12 42 1 32 13 43 1 33 13 44 1 34 13 45 1 35 14 46 1 36 14 47 1 37 14 48 1 38 16 15 1 39 16 17 1 40 16 22 1 41 16 49 1 42 17 18 1 43 17 19 1 44 17 50 1 45 18 20 1 46 18 51 1 47 18 52 1 48 19 21 1 49 19 53 1 50 19 54 1 51 20 21 1 52 20 55 1 53 20 56 1 54 21 57 1 55 21 58 1 56 22 23 2 57 22 24 1 58 23 25 1 59 23 59 1 60 24 26 2 61 24 60 1 62 25 27 2 63 25 61 1 64 26 27 1 65 26 62 1 66 27 63 1 @SUBSTRUCTURE 1 noname 1