@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442810 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.0438 -8.6345 -3.3080 O.2 1 noname -0.2598 2 C1 1.8068 -9.2225 -4.0600 C.2 1 noname 0.0840 3 O2 1.2997 -9.6214 -5.2140 O.3 1 noname -0.2191 4 C2 3.1308 -9.4565 -3.7280 C.2 1 noname 0.0013 5 C3 3.6527 -9.0444 -2.4809 C.2 1 noname 0.0082 6 C4 3.9918 -10.1134 -4.6330 C.2 1 noname -0.0042 7 C5 5.0017 -9.2804 -2.1298 C.2 1 noname -0.0213 8 C6 5.3358 -10.3474 -4.3049 C.2 1 noname -0.0381 9 C7 5.5117 -8.8403 -0.8807 C.2 1 noname -0.0156 10 C8 5.8387 -9.9304 -3.0628 C.2 1 noname -0.0211 11 C9 6.1387 -9.7133 0.0502 C.2 1 noname -0.0129 12 C10 5.4106 -7.4643 -0.5677 C.2 1 noname 0.0035 13 C11 6.6726 -9.1803 1.2403 C.2 1 noname -0.0322 14 C12 6.2396 -11.1783 -0.1296 C.3 1 noname 0.0185 15 C13 5.9316 -6.9332 0.6323 C.2 1 noname -0.0051 16 C14 6.5736 -7.8112 1.5284 C.2 1 noname -0.0090 17 N1 7.6346 -11.5623 -0.3626 N.3 1 noname -0.3264 18 C15 5.8225 -5.5541 0.9274 C.2 1 noname 0.0853 19 O3 6.6995 -5.0241 1.6484 O.2 1 noname -0.2775 20 N2 4.7665 -4.8460 0.4344 N.3 1 noname -0.1369 21 C16 4.4604 -3.5239 0.5744 C.2 1 noname -0.0021 22 C17 5.2204 -2.5659 1.2815 C.2 1 noname -0.0020 23 C18 3.2724 -3.1059 -0.0575 C.2 1 noname -0.0020 24 C19 4.7794 -1.2338 1.3385 C.2 1 noname 0.0044 25 C20 2.8703 -1.7638 0.0265 C.2 1 noname 0.0044 26 N3 3.6292 -0.8777 0.7156 N.2 1 noname -0.2556 27 H1 0.3546 -9.3904 -5.3260 H 1 noname 0.2216 28 H2 3.0387 -8.5684 -1.8168 H 1 noname 0.0637 29 H3 3.6427 -10.4234 -5.5419 H 1 noname 0.0631 30 H4 5.9488 -10.8184 -4.9709 H 1 noname 0.0623 31 H5 6.8217 -10.1003 -2.8438 H 1 noname 0.0629 32 H6 4.9656 -6.8322 -1.2366 H 1 noname 0.0637 33 H7 7.1296 -9.7983 1.9124 H 1 noname 0.0626 34 H8 5.8816 -11.6803 0.7713 H 1 noname 0.0476 35 H9 5.6366 -11.5353 -0.9626 H 1 noname 0.0476 36 H10 6.9676 -7.4601 2.4035 H 1 noname 0.0630 37 H11 7.6416 -12.5713 -0.5225 H 1 noname 0.1187 38 H12 7.9216 -11.1203 -1.2376 H 1 noname 0.1187 39 H13 4.1374 -5.3620 -0.0925 H 1 noname 0.1374 40 H14 6.0874 -2.8158 1.7536 H 1 noname 0.0655 41 H15 2.6993 -3.7718 -0.5774 H 1 noname 0.0655 42 H16 5.3213 -0.5357 1.8476 H 1 noname 0.0839 43 H17 2.0112 -1.4547 -0.4284 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 27 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 28 1 9 6 8 2 10 6 29 1 11 7 9 1 12 7 10 2 13 8 10 1 14 8 30 1 15 9 11 2 16 9 12 1 17 10 31 1 18 11 13 1 19 11 14 1 20 12 15 2 21 12 32 1 22 13 16 2 23 13 33 1 24 14 17 1 25 14 34 1 26 14 35 1 27 15 18 1 28 15 16 1 29 16 36 1 30 17 37 1 31 17 38 1 32 18 19 2 33 18 20 1 34 20 21 1 35 20 39 1 36 21 22 2 37 21 23 1 38 22 24 1 39 22 40 1 40 23 25 2 41 23 41 1 42 24 26 2 43 24 42 1 44 25 26 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1