@MOLECULE DB02919 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 6.2258 0.2083 -2.6180 O.3 1 noname -0.2574 2 C1 7.3536 -0.1571 -1.9722 C.2 1 noname 0.0491 3 C2 5.0971 -0.3094 -1.9293 C.3 1 noname 0.0425 4 C3 7.9893 -1.3481 -2.3034 C.2 1 noname 0.0354 5 C4 7.8792 0.6575 -0.9761 C.2 1 noname 0.0354 6 O2 7.4788 -2.1393 -3.2709 O.3 1 noname -0.2653 7 C5 9.1505 -1.7244 -1.6386 C.2 1 noname -0.0262 8 O3 7.2618 1.8142 -0.6544 O.3 1 noname -0.2653 9 C6 9.0404 0.2812 -0.3112 C.2 1 noname -0.0262 10 C7 8.0331 -1.7708 -4.5252 C.3 1 noname 0.0424 11 C8 9.6760 -0.9098 -0.6424 C.2 1 noname -0.0421 12 C9 7.7787 2.8656 -1.4567 C.3 1 noname 0.0424 13 C10 10.8957 -1.3050 0.0559 C.3 1 noname 0.0281 14 N1 11.2276 -0.3248 1.0137 N.3 1 noname -0.1237 15 C11 12.3470 -0.6876 1.6546 C.2 1 noname 0.0114 16 C12 11.4351 0.9115 0.3684 C.3 1 noname -0.0080 17 C13 12.2823 -1.4710 2.8329 C.2 1 noname 0.0049 18 C14 13.6216 -0.2937 1.1652 C.2 1 noname -0.0213 19 N2 13.4279 -1.8368 3.4800 N.2 1 noname -0.2131 20 C15 14.8007 -0.6980 1.8523 C.2 1 noname -0.0149 21 C16 14.6764 -1.4972 3.0461 C.2 1 noname 0.0180 22 C17 16.1182 -0.4017 1.4399 C.2 1 noname 0.0543 23 N3 15.7680 -1.9399 3.7406 N.2 1 noname -0.2435 24 N4 17.1655 -0.8717 2.1788 N.2 1 noname -0.2448 25 N5 16.3374 0.3303 0.3392 N.3 1 noname -0.1102 26 C18 17.0242 -1.6269 3.3095 C.2 1 noname 0.0907 27 N6 18.1014 -2.0527 3.9832 N.3 1 noname -0.0776 28 H1 5.2613 -0.2341 -0.8543 H 1 noname 0.0535 29 H2 4.2107 0.2631 -2.2024 H 1 noname 0.0535 30 H3 4.9528 -1.3547 -2.2024 H 1 noname 0.0535 31 H4 9.6489 -2.6583 -1.8983 H 1 noname 0.0654 32 H5 9.4525 0.9200 0.4699 H 1 noname 0.0654 33 H6 8.2828 -2.6690 -5.0901 H 1 noname 0.0535 34 H7 7.3070 -1.1803 -5.0839 H 1 noname 0.0535 35 H8 8.9351 -1.1803 -4.3645 H 1 noname 0.0535 36 H9 8.1670 3.6557 -0.8141 H 1 noname 0.0535 37 H10 8.5815 2.4815 -2.0860 H 1 noname 0.0535 38 H11 6.9841 3.2667 -2.0860 H 1 noname 0.0535 39 H12 10.6706 -2.2127 0.6159 H 1 noname 0.0485 40 H13 11.7047 -1.3018 -0.6746 H 1 noname 0.0485 41 H14 11.5665 1.6939 1.1158 H 1 noname 0.0398 42 H15 12.3274 0.8509 -0.2548 H 1 noname 0.0398 43 H16 10.5720 1.1455 -0.2548 H 1 noname 0.0398 44 H17 11.3306 -1.7993 3.2507 H 1 noname 0.0857 45 H18 13.6946 0.3169 0.2652 H 1 noname 0.0648 46 H19 15.5622 0.6062 -0.2465 H 1 noname 0.1258 47 H20 17.2779 0.6062 0.0952 H 1 noname 0.1258 48 H21 18.1858 -3.0266 4.2371 H 1 noname 0.1273 49 H22 18.8289 -1.3997 4.2371 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 9 11 1 13 11 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 17 19 2 20 18 20 1 21 19 21 1 22 20 22 2 23 20 21 1 24 21 23 2 25 22 24 1 26 22 25 1 27 23 26 1 28 24 26 2 29 26 27 1 30 3 28 1 31 3 29 1 32 3 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 10 35 1 38 12 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 16 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 25 46 1 49 25 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1