@MOLECULE 50093073 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3183 0.6007 -1.5300 O.2 1 noname -0.2693 2 C1 -2.0874 0.7147 -1.3442 C.2 1 noname 0.1441 3 N1 -1.2345 -0.3886 -0.9682 N.3 1 noname -0.1025 4 C2 -1.3169 2.0638 -1.4952 C.3 1 noname 0.0792 5 C3 0.0822 -0.2749 -0.6012 C.2 1 noname 0.0503 6 N2 -0.1313 2.1163 -0.6435 N.3 1 noname -0.0731 7 N3 0.8291 -1.3660 -0.2900 N.2 1 noname -0.2160 8 C4 0.6792 1.0112 -0.5356 C.2 1 noname 0.0811 9 C5 0.1149 3.1661 0.3189 C.3 1 noname 0.0167 10 C6 2.1490 -1.3015 0.0186 C.2 1 noname 0.0094 11 N4 2.0174 1.0458 -0.2427 N.2 1 noname -0.2320 12 C7 -0.1178 4.6411 -0.1634 C.3 1 noname -0.0346 13 C8 -0.6364 2.8164 1.6509 C.3 1 noname -0.0346 14 C9 2.8153 -0.0450 0.0163 C.2 1 noname 0.0403 15 C10 0.0068 5.6911 0.9838 C.3 1 noname -0.0252 16 C11 -0.4566 3.8914 2.7581 C.3 1 noname -0.0252 17 C12 4.2355 0.0808 0.2646 C.2 1 noname 0.0078 18 C13 -0.8469 5.2967 2.2256 C.3 1 noname 0.0573 19 C14 4.8051 1.3881 0.2800 C.2 1 noname 0.0344 20 C15 5.0879 -1.0480 0.5220 C.2 1 noname -0.0060 21 O2 -0.6566 6.2380 3.2698 O.3 1 noname -0.3813 22 N5 6.1423 1.4876 0.5264 N.2 1 noname -0.2207 23 C16 3.9878 2.5741 0.0412 C.3 1 noname 0.0386 24 C17 6.4772 -0.9392 0.7584 C.2 1 noname 0.0060 25 C18 -1.0529 7.5265 2.8236 C.3 1 noname 0.0359 26 C19 6.9572 0.4028 0.7266 C.2 1 noname 0.0428 27 C20 8.2916 0.7886 0.7184 C.2 1 noname 0.1001 28 N6 8.7840 1.8467 1.3916 N.2 1 noname -0.2602 29 N7 9.2352 0.2892 -0.0992 N.2 1 noname -0.1799 30 N8 10.0017 2.0073 1.0177 N.3 1 noname 0.0009 31 C21 10.3033 1.0661 0.0875 C.2 1 noname -0.0083 32 H1 -1.5942 -1.3324 -0.9613 H 1 noname 0.1388 33 H2 -0.9339 2.1086 -2.5147 H 1 noname 0.0531 34 H3 -1.9674 2.8548 -1.1220 H 1 noname 0.0531 35 H4 1.1983 3.0995 0.4182 H 1 noname 0.0471 36 H5 2.6598 -2.2332 0.2615 H 1 noname 0.0863 37 H6 0.6917 4.8624 -0.8590 H 1 noname 0.0283 38 H7 -1.1535 4.6888 -0.4996 H 1 noname 0.0283 39 H8 -1.6991 2.8159 1.4082 H 1 noname 0.0283 40 H9 -0.1650 1.9124 2.0363 H 1 noname 0.0283 41 H10 1.0470 5.6672 1.3088 H 1 noname 0.0293 42 H11 -0.4230 6.6163 0.5997 H 1 noname 0.0293 43 H12 -1.1709 3.6489 3.5449 H 1 noname 0.0293 44 H13 0.6093 3.9302 2.9827 H 1 noname 0.0293 45 H14 -1.9071 5.3481 1.9780 H 1 noname 0.0602 46 H15 4.6541 -2.0478 0.5389 H 1 noname 0.0631 47 H16 3.6891 3.0077 0.9956 H 1 noname 0.0296 48 H17 4.5650 3.3050 -0.5251 H 1 noname 0.0296 49 H18 3.0993 2.2950 -0.5251 H 1 noname 0.0296 50 H19 7.1143 -1.8034 0.9463 H 1 noname 0.0646 51 H20 -1.2492 8.1648 3.6851 H 1 noname 0.0529 52 H21 -0.2562 7.9635 2.2217 H 1 noname 0.0529 53 H22 -1.9575 7.4402 2.2217 H 1 noname 0.0529 54 H23 10.6036 2.7314 1.3831 H 1 noname 0.1766 55 H24 11.2561 0.9517 -0.4295 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 9 6 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 18 15 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 9 35 1 40 10 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 18 45 1 50 20 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1