@MOLECULE 111747 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 5.4708 -4.9792 2.3226 O.3 1 noname -0.3919 2 C1 4.8093 -3.7242 2.3843 C.3 1 noname 0.0640 3 C2 4.1052 -3.5847 3.7355 C.3 1 noname 0.0242 4 C3 3.7760 -3.6365 1.2594 C.3 1 noname -0.0377 5 N1 3.4242 -2.2926 3.7991 N.3 1 noname -0.2981 6 C4 2.4101 -2.2064 2.6950 C.3 1 noname 0.0116 7 C5 3.0235 -2.0076 5.2165 C.3 1 noname 0.0116 8 C6 1.1732 -1.2826 2.9643 C.3 1 noname 0.0174 9 C7 1.5168 -1.6764 5.4340 C.3 1 noname 0.0174 10 N2 1.0673 -0.8495 4.3429 N.3 1 noname -0.0883 11 C8 0.7043 0.4177 4.6756 C.2 1 noname 0.0564 12 N3 1.7379 1.2759 4.9497 N.2 1 noname -0.2403 13 C9 -0.6594 0.8140 4.8385 C.2 1 noname 0.0229 14 C10 1.5281 2.5297 5.4293 C.2 1 noname 0.0410 15 C11 -1.6670 0.0293 4.5615 C.1 1 noname -0.0112 16 C12 -0.8522 2.1187 5.3451 C.2 1 noname 0.0319 17 N4 0.2328 2.9087 5.6203 N.2 1 noname -0.2610 18 C13 -2.5719 -0.6969 4.2972 C.1 1 noname -0.0264 19 C14 -2.2029 2.6232 5.5747 C.3 1 noname 0.0469 20 C15 -3.5404 -1.4796 4.0118 C.2 1 noname -0.0258 21 C16 -2.6393 2.2820 7.0009 C.3 1 noname -0.0597 22 C17 -3.2768 -2.7331 3.3884 C.2 1 noname 0.0130 23 C18 -4.8825 -1.0864 4.3233 C.2 1 noname -0.0243 24 N5 -4.3561 -3.5392 3.1023 N.2 1 noname -0.2633 25 C19 -5.9829 -1.9445 4.0143 C.2 1 noname -0.0315 26 C20 -5.6701 -3.1869 3.3916 C.2 1 noname 0.0173 27 N6 -6.6612 -4.0327 3.0784 N.3 1 noname -0.1209 28 H1 5.6382 -5.2968 3.2129 H 1 noname 0.2104 29 H2 5.5927 -2.9759 2.2645 H 1 noname 0.0610 30 H3 3.3204 -4.3400 3.7769 H 1 noname 0.0457 31 H4 4.8755 -3.5563 4.5062 H 1 noname 0.0457 32 H5 3.4907 -4.6416 0.9488 H 1 noname 0.0257 33 H6 2.8951 -3.1026 1.6160 H 1 noname 0.0257 34 H7 4.2060 -3.1026 0.4119 H 1 noname 0.0257 35 H8 2.9510 -1.7553 1.8631 H 1 noname 0.0444 36 H9 2.0187 -3.2198 2.6051 H 1 noname 0.0444 37 H10 3.2105 -2.9397 5.7498 H 1 noname 0.0444 38 H11 3.5751 -1.1064 5.4843 H 1 noname 0.0444 39 H12 1.3256 -0.3618 2.4014 H 1 noname 0.0448 40 H13 0.2774 -1.8810 2.7982 H 1 noname 0.0448 41 H14 0.9482 -2.6029 5.3541 H 1 noname 0.0448 42 H15 1.4283 -1.0579 6.3272 H 1 noname 0.0448 43 H16 2.3592 3.1995 5.6503 H 1 noname 0.1062 44 H17 -2.1338 3.7086 5.5023 H 1 noname 0.0329 45 H18 -2.8490 2.0715 4.8918 H 1 noname 0.0329 46 H19 -2.6758 1.1992 7.1204 H 1 noname 0.0234 47 H20 -1.9254 2.7019 7.7095 H 1 noname 0.0234 48 H21 -3.6275 2.7019 7.1887 H 1 noname 0.0234 49 H22 -2.2708 -3.0682 3.1356 H 1 noname 0.0853 50 H23 -5.0683 -0.1241 4.8004 H 1 noname 0.0637 51 H24 -7.0114 -1.6649 4.2426 H 1 noname 0.0656 52 H25 -7.6025 -3.6861 2.9604 H 1 noname 0.1257 53 H26 -6.4668 -5.0168 2.9604 H 1 noname 0.1257 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 1 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 4 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 14 43 1 46 19 44 1 47 19 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 25 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1