@MOLECULE 35605 69 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.5595 -3.1043 1.0112 O.3 1 noname -0.3786 2 C1 2.4047 -2.0025 0.0619 C.3 1 noname 0.0599 3 C2 1.8002 -3.0816 2.2657 C.3 1 noname 0.0599 4 C3 0.9109 -1.6283 -0.1967 C.3 1 noname 0.0281 5 C4 0.4233 -2.3558 2.1922 C.3 1 noname 0.0281 6 N1 0.0455 -2.2151 0.8057 N.3 1 noname -0.0868 7 C5 -1.1310 -2.7834 0.4483 C.2 1 noname 0.0584 8 N2 -1.2082 -4.1310 0.3109 N.2 1 noname -0.2548 9 C6 -2.3306 -2.0641 0.2857 C.2 1 noname -0.0132 10 C7 -2.3602 -4.8205 0.0705 C.2 1 noname 0.0758 11 C8 -3.4937 -2.7702 0.0641 C.2 1 noname 0.1134 12 C9 -2.6350 -0.7116 0.3067 C.2 1 noname 0.0340 13 N3 -3.5118 -4.1065 -0.0351 N.2 1 noname -0.2392 14 C10 -2.3691 -6.2345 -0.0353 C.2 1 noname 0.0081 15 N4 -4.4691 -1.8719 -0.0189 N.3 1 noname 0.0476 16 N5 -3.9662 -0.6732 0.0984 N.2 1 noname -0.2882 17 C11 -3.5652 -6.9601 -0.3512 C.2 1 noname 0.0305 18 C12 -1.1679 -6.9657 0.2092 C.2 1 noname 0.0058 19 C13 -5.8511 -2.2413 -0.1271 C.3 1 noname -0.0043 20 N6 -3.5466 -8.3267 -0.3980 N.2 1 noname -0.2370 21 C14 -1.1679 -8.3642 0.2093 C.2 1 noname 0.0082 22 C15 -6.2501 -2.6064 -1.6075 C.3 1 noname -0.0195 23 C16 -6.7587 -1.1841 0.6033 C.3 1 noname -0.0195 24 C17 -2.4075 -9.0344 -0.1160 C.2 1 noname 0.0451 25 C18 -0.0148 -9.0849 0.6159 C.2 1 noname -0.0378 26 C19 -7.5895 -2.0152 -2.0964 C.3 1 noname 0.0004 27 C20 -7.2832 -0.1142 -0.3625 C.3 1 noname 0.0004 28 C21 -2.4841 -10.4547 -0.0996 C.2 1 noname -0.0136 29 C22 -0.1195 -10.4951 0.6667 C.2 1 noname -0.0592 30 N7 -7.9327 -0.6431 -1.6093 N.3 1 noname -0.2988 31 C23 -1.3195 -11.1723 0.3017 C.2 1 noname -0.0503 32 C24 -7.7557 0.3183 -2.6964 C.3 1 noname 0.0234 33 C25 -8.6330 -0.0371 -3.8081 C.2 1 noname -0.0487 34 C26 -8.6403 0.7370 -4.9626 C.2 1 noname -0.0531 35 C27 -9.4609 -1.1495 -3.7119 C.2 1 noname -0.0531 36 C28 -9.4755 0.3986 -6.0209 C.2 1 noname -0.0595 37 C29 -10.2961 -1.4879 -4.7702 C.2 1 noname -0.0595 38 C30 -10.3034 -0.7138 -5.9247 C.2 1 noname -0.0613 39 H1 2.8724 -1.1472 0.5494 H 1 noname 0.0580 40 H2 2.8092 -2.3839 -0.8756 H 1 noname 0.0580 41 H3 1.5913 -4.1309 2.4740 H 1 noname 0.0580 42 H4 2.4235 -2.5040 2.9483 H 1 noname 0.0580 43 H5 0.8101 -0.5513 -0.0626 H 1 noname 0.0459 44 H6 0.6102 -2.0911 -1.1366 H 1 noname 0.0459 45 H7 -0.3291 -3.0073 2.6367 H 1 noname 0.0459 46 H8 0.5536 -1.3400 2.5653 H 1 noname 0.0459 47 H9 -1.9701 0.1392 0.4551 H 1 noname 0.0865 48 H10 -4.5112 -6.4609 -0.5608 H 1 noname 0.0847 49 H11 -0.2298 -6.4445 0.4002 H 1 noname 0.0637 50 H12 -5.9171 -3.1723 0.4360 H 1 noname 0.0528 51 H13 -5.4904 -2.1512 -2.2429 H 1 noname 0.0299 52 H14 -6.3954 -3.6866 -1.6202 H 1 noname 0.0299 53 H15 -7.6389 -1.7194 0.9592 H 1 noname 0.0299 54 H16 -6.1185 -0.6568 1.3106 H 1 noname 0.0299 55 H17 0.9129 -8.5763 0.8782 H 1 noname 0.0629 56 H18 -7.4910 -1.9066 -3.1765 H 1 noname 0.0431 57 H19 -8.3674 -2.6564 -1.6818 H 1 noname 0.0431 58 H20 -8.0764 0.4089 0.1716 H 1 noname 0.0431 59 H21 -6.4064 0.4332 -0.7086 H 1 noname 0.0431 60 H22 -3.3999 -10.9731 -0.3835 H 1 noname 0.0645 61 H23 0.7445 -11.0731 0.9947 H 1 noname 0.0622 62 H24 -1.3471 -12.2616 0.3300 H 1 noname 0.0623 63 H25 -8.0977 1.2834 -2.3224 H 1 noname 0.0481 64 H26 -6.7326 0.2041 -3.0546 H 1 noname 0.0481 65 H27 -7.9911 1.6093 -5.0380 H 1 noname 0.0626 66 H28 -9.4551 -1.7565 -2.8065 H 1 noname 0.0626 67 H29 -9.4813 1.0056 -6.9262 H 1 noname 0.0622 68 H30 -10.9452 -2.3602 -4.6948 H 1 noname 0.0622 69 H31 -10.9583 -0.9792 -6.7546 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 1 19 14 18 2 20 15 19 1 21 15 16 1 22 17 20 2 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 1 27 21 25 2 28 21 24 1 29 22 26 1 30 23 27 1 31 24 28 2 32 25 29 1 33 26 30 1 34 27 30 1 35 28 31 1 36 29 31 2 37 30 32 1 38 32 33 1 39 33 34 2 40 33 35 1 41 34 36 1 42 35 37 2 43 36 38 2 44 37 38 1 45 2 39 1 46 2 40 1 47 3 41 1 48 3 42 1 49 4 43 1 50 4 44 1 51 5 45 1 52 5 46 1 53 12 47 1 54 17 48 1 55 18 49 1 56 19 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 61 25 55 1 62 26 56 1 63 26 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 29 61 1 68 31 62 1 69 32 63 1 70 32 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 75 38 69 1 @SUBSTRUCTURE 1 noname 1