@MOLECULE 174612 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.6720 -3.4005 -0.7558 O.3 1 noname -0.3783 2 C1 3.9613 -2.0731 -1.3080 C.3 1 noname 0.0625 3 C2 2.3937 -3.7255 -0.1217 C.3 1 noname 0.0599 4 C3 3.2906 -0.9036 -0.5023 C.3 1 noname 0.0365 5 C4 1.4561 -2.5033 0.1040 C.3 1 noname 0.0284 6 N1 2.2483 -1.3402 0.4310 N.3 1 noname -0.0853 7 C5 4.3661 -0.1277 0.2608 C.3 1 noname -0.0469 8 C6 2.0686 -0.7557 1.6679 C.2 1 noname 0.0556 9 N2 2.2396 -1.5662 2.7658 N.2 1 noname -0.2409 10 C7 1.7322 0.6180 1.8659 C.2 1 noname -0.0136 11 C8 2.2032 -1.1386 4.0566 C.2 1 noname 0.0922 12 C9 1.7316 1.0509 3.2286 C.2 1 noname 0.0503 13 C10 1.3693 1.5756 0.8653 C.2 1 noname -0.0138 14 N3 1.9666 0.1780 4.2465 N.2 1 noname -0.2343 15 N4 2.3920 -1.9776 5.0842 N.3 1 noname -0.0775 16 N5 1.4667 2.3605 3.5260 N.2 1 noname -0.2041 17 C11 1.0639 2.9176 1.2179 C.2 1 noname -0.0099 18 C12 1.1382 3.2942 2.5817 C.2 1 noname 0.0301 19 C13 0.8783 4.6066 2.9586 C.2 1 noname -0.0382 20 C14 1.5072 5.1468 4.0743 C.2 1 noname -0.0113 21 C15 -0.0104 5.3789 2.2197 C.2 1 noname -0.0221 22 C16 1.2473 6.4593 4.4512 C.2 1 noname -0.0052 23 C17 -0.2703 6.6913 2.5966 C.2 1 noname -0.0188 24 C18 0.3586 7.2315 3.7124 C.2 1 noname 0.0214 25 C19 1.9078 7.0267 5.6231 C.3 1 noname 0.0708 26 O2 0.1062 8.5062 4.0784 O.3 1 noname -0.2736 27 O3 0.9290 7.4251 6.5716 O.3 1 noname -0.3914 28 C20 1.0265 9.3747 3.4340 C.3 1 noname 0.0423 29 H1 5.0403 -1.9603 -1.2025 H 1 noname 0.0582 30 H2 3.5088 -2.0828 -2.2996 H 1 noname 0.0582 31 H3 1.8940 -4.3802 -0.8357 H 1 noname 0.0580 32 H4 2.6665 -4.1016 0.8643 H 1 noname 0.0580 33 H5 2.7452 -0.2602 -1.1926 H 1 noname 0.0492 34 H6 0.9734 -2.2685 -0.8446 H 1 noname 0.0459 35 H7 0.8513 -2.7009 0.9891 H 1 noname 0.0459 36 H8 4.2058 -0.2434 1.3328 H 1 noname 0.0247 37 H9 5.3500 -0.5153 -0.0033 H 1 noname 0.0247 38 H10 4.3086 0.9282 -0.0033 H 1 noname 0.0247 39 H11 1.3249 1.2779 -0.1823 H 1 noname 0.0632 40 H12 3.3234 -2.2939 5.3135 H 1 noname 0.1273 41 H13 1.6028 -2.2939 5.6295 H 1 noname 0.1273 42 H14 0.7783 3.6441 0.4572 H 1 noname 0.0645 43 H15 2.2041 4.5412 4.6537 H 1 noname 0.0634 44 H16 -0.5035 4.9553 1.3448 H 1 noname 0.0630 45 H17 -0.9672 7.2969 2.0173 H 1 noname 0.0650 46 H18 2.4794 6.2255 6.0916 H 1 noname 0.0615 47 H19 2.4107 7.9385 5.3010 H 1 noname 0.0615 48 H20 1.2684 7.2870 7.4589 H 1 noname 0.2105 49 H21 1.6011 9.9170 4.1849 H 1 noname 0.0535 50 H22 1.7032 8.7897 2.8113 H 1 noname 0.0535 51 H23 0.4815 10.0842 2.8113 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 16 18 1 20 17 18 2 21 18 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 24 1 29 24 26 1 30 25 27 1 31 26 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 7 36 1 40 7 37 1 41 7 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 20 43 1 47 21 44 1 48 23 45 1 49 25 46 1 50 25 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @SUBSTRUCTURE 1 noname 1