@MOLECULE DB02559 55 58 1 SMALL USER_CHARGES @ATOM 1 N1 1.8800 -0.0559 1.4460 N.3 1 noname -0.2997 2 C1 0.6715 0.5782 1.9675 C.3 1 noname 0.0125 3 C2 1.5907 -1.5161 1.4787 C.3 1 noname -0.0012 4 C3 2.0222 0.4426 0.0572 C.3 1 noname 0.0014 5 C4 -0.1236 -0.5735 2.6223 C.3 1 noname -0.0245 6 C5 0.8393 1.7456 2.9930 C.3 1 noname -0.0372 7 C6 0.0836 -1.7209 1.6559 C.3 1 noname -0.0360 8 C7 3.2323 -0.1171 -0.7041 C.3 1 noname -0.0281 9 C8 -1.5793 -0.1188 2.8927 C.3 1 noname -0.0489 10 C9 -0.5734 2.2503 3.4406 C.3 1 noname -0.0518 11 C10 3.2091 0.5340 -2.1128 C.3 1 noname -0.0421 12 C11 4.5369 0.0192 0.1519 C.3 1 noname -0.0477 13 C12 -1.5504 1.0999 3.8753 C.3 1 noname -0.0529 14 C13 4.1341 1.7716 -2.2161 C.3 1 noname 0.0030 15 C14 5.8333 0.3520 -0.6532 C.3 1 noname -0.0370 16 C15 4.1148 2.3081 -3.6601 C.3 1 noname 0.0614 17 C16 5.6136 1.5244 -1.6603 C.3 1 noname 0.0150 18 N2 5.1801 3.3256 -3.7450 N.3 1 noname -0.2742 19 N3 2.8211 2.9333 -3.9304 N.3 1 noname -0.3155 20 N4 6.6395 1.5321 -2.7408 N.3 1 noname -0.2865 21 C17 6.5693 2.7865 -3.5482 C.3 1 noname 0.1105 22 N5 7.4068 3.8123 -2.9287 N.3 1 noname -0.3035 23 H1 0.2305 1.0474 1.0881 H 1 noname 0.0470 24 H2 1.8584 -1.9051 0.4963 H 1 noname 0.0430 25 H3 2.0792 -1.9068 2.3713 H 1 noname 0.0430 26 H4 1.1369 0.0790 -0.4645 H 1 noname 0.0433 27 H5 2.1930 1.5144 0.1589 H 1 noname 0.0433 28 H6 0.2066 -0.9077 3.6059 H 1 noname 0.0319 29 H7 1.3175 1.3221 3.8762 H 1 noname 0.0282 30 H8 1.3135 2.5684 2.4581 H 1 noname 0.0282 31 H9 -0.4288 -1.5017 0.7192 H 1 noname 0.0283 32 H10 -0.1003 -2.6643 2.1699 H 1 noname 0.0283 33 H11 3.1754 -1.1928 -0.8705 H 1 noname 0.0316 34 H12 -1.9768 0.2429 1.9444 H 1 noname 0.0270 35 H13 -2.0732 -0.9392 3.4133 H 1 noname 0.0270 36 H14 -0.4038 2.8516 4.3338 H 1 noname 0.0267 37 H15 -1.0203 2.7031 2.5555 H 1 noname 0.0267 38 H16 3.6221 -0.2082 -2.7960 H 1 noname 0.0274 39 H17 2.1942 0.9038 -2.2585 H 1 noname 0.0274 40 H18 4.3711 0.8775 0.8030 H 1 noname 0.0270 41 H19 4.7081 -0.9671 0.5832 H 1 noname 0.0270 42 H20 -2.5512 1.5306 3.8413 H 1 noname 0.0267 43 H21 -1.1553 0.7129 4.8146 H 1 noname 0.0267 44 H22 3.6994 2.5417 -1.5789 H 1 noname 0.0348 45 H23 6.5612 0.7090 0.0754 H 1 noname 0.0282 46 H24 6.0525 -0.5296 -1.2556 H 1 noname 0.0282 47 H25 4.2602 1.5382 -4.4178 H 1 noname 0.0637 48 H26 5.8381 2.4040 -1.0570 H 1 noname 0.0469 49 H27 4.9775 4.2992 -3.9213 H 1 noname 0.1266 50 H28 2.7549 3.9367 -4.0238 H 1 noname 0.1199 51 H29 1.9937 2.3617 -4.0238 H 1 noname 0.1199 52 H30 7.2975 0.7836 -2.9048 H 1 noname 0.1253 53 H31 6.9561 2.5371 -4.5362 H 1 noname 0.0812 54 H32 8.3737 3.6134 -2.7147 H 1 noname 0.1212 55 H33 7.0186 4.7198 -2.7147 H 1 noname 0.1212 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 7 1 10 6 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 10 13 1 15 14 11 1 16 12 15 1 17 14 16 1 18 14 17 1 19 15 17 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 20 21 1 25 21 22 1 26 2 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 21 53 1 57 22 54 1 58 22 55 1 @SUBSTRUCTURE 1 noname 1