@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444067 51 53 1 SMALL USER_CHARGES @ATOM 1 N1 4.9515 -2.8788 0.5393 N.2 1 noname -0.2437 2 C1 4.8214 -4.2028 0.3223 C.2 1 noname 0.0849 3 C2 5.9695 -2.3458 1.2574 C.2 1 noname 0.0572 4 N2 5.7474 -5.0338 0.8384 N.2 1 noname -0.2671 5 N3 3.7953 -4.7058 -0.3876 N.3 1 noname -0.0692 6 N4 5.9724 -0.9956 1.3894 N.3 1 noname -0.0977 7 C3 6.9695 -3.1868 1.8184 C.2 1 noname -0.0152 8 C4 6.7904 -4.5667 1.5615 C.2 1 noname 0.0279 9 C5 2.7802 -3.8887 -0.9485 C.3 1 noname 0.0029 10 C6 4.9863 -0.1286 0.8394 C.3 1 noname 0.0128 11 C7 8.0785 -2.7007 2.5885 C.2 1 noname 0.0186 12 C8 1.7581 -4.7687 -1.6805 C.3 1 noname -0.0404 13 C9 3.6422 -0.2585 1.5845 C.3 1 noname -0.0373 14 C10 5.4993 1.3165 0.9575 C.3 1 noname -0.0373 15 N5 8.2164 -1.3636 2.8116 N.2 1 noname -0.2427 16 C11 9.0755 -3.5357 3.1526 C.2 1 noname -0.0145 17 C12 0.6450 -3.9036 -2.2895 C.3 1 noname -0.0549 18 C13 2.6111 0.7225 1.0065 C.3 1 noname -0.0518 19 C14 4.4742 2.3026 0.3775 C.3 1 noname -0.0518 20 C15 9.2174 -0.7845 3.5187 C.2 1 noname 0.0003 21 C16 10.1325 -2.9796 3.8926 C.2 1 noname -0.0379 22 C17 -0.3840 -4.7806 -3.0125 C.3 1 noname -0.0653 23 C18 3.1281 2.1656 1.1046 C.3 1 noname -0.0532 24 C19 10.2114 -1.5945 4.0827 C.2 1 noname -0.0291 25 H1 3.7493 -5.6658 -0.5155 H 1 noname 0.1312 26 H2 6.7034 -0.5826 1.8685 H 1 noname 0.1299 27 H3 7.4484 -5.2577 1.9165 H 1 noname 0.0848 28 H4 3.2222 -3.1846 -1.6555 H 1 noname 0.0433 29 H5 2.2742 -3.3337 -0.1565 H 1 noname 0.0433 30 H6 4.8423 -0.3595 -0.2185 H 1 noname 0.0468 31 H7 2.2611 -5.3217 -2.4745 H 1 noname 0.0279 32 H8 1.3191 -5.4757 -0.9734 H 1 noname 0.0279 33 H9 3.7901 -0.0435 2.6436 H 1 noname 0.0282 34 H10 3.2531 -1.2715 1.4815 H 1 noname 0.0282 35 H11 5.6772 1.5585 2.0066 H 1 noname 0.0282 36 H12 6.4353 1.4145 0.4075 H 1 noname 0.0282 37 H13 9.0534 -4.5467 3.0366 H 1 noname 0.0645 38 H14 0.1439 -3.3446 -1.4984 H 1 noname 0.0264 39 H15 1.0800 -3.2015 -3.0025 H 1 noname 0.0264 40 H16 2.4211 0.4745 -0.0384 H 1 noname 0.0267 41 H17 1.6790 0.6355 1.5656 H 1 noname 0.0267 42 H18 4.3351 2.0986 -0.6854 H 1 noname 0.0267 43 H19 4.8452 3.3206 0.4965 H 1 noname 0.0267 44 H20 9.2454 0.2285 3.6377 H 1 noname 0.0839 45 H21 10.8455 -3.5886 4.2947 H 1 noname 0.0623 46 H22 -1.1601 -4.1486 -3.4445 H 1 noname 0.0230 47 H23 0.1059 -5.3436 -3.8085 H 1 noname 0.0230 48 H24 -0.8381 -5.4756 -2.3054 H 1 noname 0.0230 49 H25 3.2531 2.4357 2.1536 H 1 noname 0.0266 50 H26 2.4020 2.8406 0.6496 H 1 noname 0.0266 51 H27 10.9755 -1.1835 4.6198 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 5 9 1 9 5 25 1 10 6 10 1 11 6 26 1 12 7 11 1 13 7 8 1 14 8 27 1 15 9 12 1 16 9 28 1 17 9 29 1 18 10 13 1 19 10 14 1 20 10 30 1 21 11 15 2 22 11 16 1 23 12 17 1 24 12 31 1 25 12 32 1 26 13 18 1 27 13 33 1 28 13 34 1 29 14 19 1 30 14 35 1 31 14 36 1 32 15 20 1 33 16 21 2 34 16 37 1 35 17 22 1 36 17 38 1 37 17 39 1 38 18 23 1 39 18 40 1 40 18 41 1 41 19 23 1 42 19 42 1 43 19 43 1 44 20 24 2 45 20 44 1 46 21 24 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 24 51 1 @SUBSTRUCTURE 1 noname 1