@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447080 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.6612 -3.5165 -1.8450 O.2 1 noname -0.2904 2 C1 4.8731 -3.4554 -0.6150 C.2 1 noname 0.0583 3 N1 4.9311 -4.5973 0.1150 N.3 1 noname 0.0400 4 C2 5.0541 -2.2123 0.0180 C.2 1 noname 0.0684 5 C3 5.1610 -4.5523 1.4541 C.2 1 noname -0.0081 6 C4 5.2900 -2.2023 1.4051 C.2 1 noname -0.0239 7 N2 5.3240 -3.3812 2.0352 N.2 1 noname -0.2268 8 C5 5.2320 -5.7873 2.2431 C.3 1 noname 0.0751 9 N3 5.4950 -1.0582 2.1441 N.3 1 noname -0.1067 10 C6 6.3520 -6.6363 1.8032 C.2 1 noname 0.1367 11 C7 5.7379 -1.1092 3.5592 C.3 1 noname 0.0281 12 C8 5.4919 0.2767 1.6142 C.3 1 noname 0.0281 13 O2 6.0399 -7.6543 1.1462 O.2 1 noname -0.2721 14 N4 7.6590 -6.3382 2.1012 N.3 1 noname -0.1289 15 C9 4.6709 -0.2811 4.2902 C.3 1 noname 0.0599 16 C10 4.4249 1.1118 2.3402 C.3 1 noname 0.0599 17 C11 8.7700 -7.0342 1.7413 C.2 1 noname -0.0112 18 C12 8.0220 -5.2081 2.8973 C.3 1 noname 0.0150 19 O3 4.6379 1.0368 3.7483 O.3 1 noname -0.3786 20 C13 9.9179 -6.4261 2.2573 C.2 1 noname -0.0132 21 C14 8.8889 -8.2122 0.9773 C.2 1 noname -0.0318 22 C15 9.5529 -5.2441 3.0343 C.3 1 noname -0.0119 23 C16 11.2109 -6.9651 2.0524 C.2 1 noname -0.0275 24 C17 10.1599 -8.7691 0.7573 C.2 1 noname -0.0489 25 C18 12.3829 -6.3680 2.5854 C.2 1 noname -0.0205 26 C19 11.3059 -8.1560 1.2935 C.2 1 noname -0.0454 27 C20 13.2989 -7.1370 3.3385 C.2 1 noname -0.0128 28 C21 12.6729 -5.0050 2.3605 C.2 1 noname -0.0128 29 C22 14.4549 -6.5319 3.8556 C.2 1 noname 0.0013 30 C23 13.8419 -4.4439 2.8975 C.2 1 noname 0.0013 31 N5 14.6868 -5.2169 3.6216 N.2 1 noname -0.2532 32 H1 4.8100 -5.4533 -0.3258 H 1 noname 0.1386 33 H2 5.0131 -1.3593 -0.5348 H 1 noname 0.0708 34 H3 5.3460 -5.5562 3.3022 H 1 noname 0.0438 35 H4 4.2929 -6.3263 2.1112 H 1 noname 0.0438 36 H5 5.7239 -2.1212 3.9672 H 1 noname 0.0459 37 H6 6.7189 -0.6771 3.7642 H 1 noname 0.0459 38 H7 6.4679 0.7278 1.7952 H 1 noname 0.0459 39 H8 5.2919 0.3318 0.5472 H 1 noname 0.0459 40 H9 4.9119 -0.2311 5.3523 H 1 noname 0.0580 41 H10 3.6948 -0.7531 4.1663 H 1 noname 0.0580 42 H11 3.4328 0.7268 2.0983 H 1 noname 0.0580 43 H12 4.4939 2.1509 2.0182 H 1 noname 0.0580 44 H13 7.5629 -5.2671 3.8864 H 1 noname 0.0443 45 H14 7.7289 -4.2791 2.4083 H 1 noname 0.0443 46 H15 8.0689 -8.6731 0.5864 H 1 noname 0.0639 47 H16 9.9859 -4.3380 2.6103 H 1 noname 0.0330 48 H17 9.8479 -5.3590 4.0784 H 1 noname 0.0330 49 H18 10.2509 -9.6241 0.2074 H 1 noname 0.0623 50 H19 12.2178 -8.5820 1.1165 H 1 noname 0.0629 51 H20 13.1279 -8.1269 3.5196 H 1 noname 0.0645 52 H21 12.0508 -4.4209 1.7995 H 1 noname 0.0645 53 H22 15.1188 -7.0779 4.4046 H 1 noname 0.0839 54 H23 14.0578 -3.4588 2.7406 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 34 1 14 8 35 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 36 1 21 11 37 1 22 12 16 1 23 12 38 1 24 12 39 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 40 1 29 15 41 1 30 16 19 1 31 16 42 1 32 16 43 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 44 1 37 18 45 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 46 1 42 22 47 1 43 22 48 1 44 23 25 1 45 23 26 2 46 24 26 1 47 24 49 1 48 25 27 2 49 25 28 1 50 26 50 1 51 27 29 1 52 27 51 1 53 28 30 2 54 28 52 1 55 29 31 2 56 29 53 1 57 30 31 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1