@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441667 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 27.2069 0.0000 0.5216 O.2 1 noname -0.2453 2 C1 26.8968 -1.2089 0.6307 C.2 1 noname 0.1230 3 O2 27.8507 -2.1478 0.8837 O.3 1 noname -0.1986 4 C2 25.5618 -1.6119 0.4937 C.2 1 noname 0.0676 5 C3 29.2147 -1.7468 1.0198 C.3 1 noname 0.0540 6 N1 25.1077 -2.8698 0.5908 N.2 1 noname -0.1864 7 C4 24.4658 -0.8018 0.2358 C.2 1 noname -0.0006 8 C5 30.0736 -2.9847 1.2918 C.3 1 noname -0.0409 9 C6 23.7717 -2.8577 0.4008 C.2 1 noname 0.0089 10 N2 23.3707 -1.5798 0.1659 N.3 1 noname 0.0294 11 C7 22.9837 -4.0317 0.4929 C.2 1 noname 0.0300 12 C8 22.1257 -1.0988 -0.1180 C.2 1 noname -0.0215 13 N3 21.6307 -3.9686 0.3789 N.2 1 noname -0.2394 14 C9 23.5677 -5.2956 0.7199 C.2 1 noname -0.0131 15 C10 21.4247 -1.5537 -1.2599 C.2 1 noname -0.0080 16 C11 21.5317 -0.1168 0.7139 C.2 1 noname -0.0487 17 C12 20.8027 -5.0385 0.4599 C.2 1 noname 0.0052 18 C13 22.7467 -6.4315 0.8119 C.2 1 noname -0.0366 19 C14 20.1456 -1.0427 -1.5249 C.2 1 noname 0.0314 20 C15 20.2477 0.3902 0.4320 C.2 1 noname -0.0172 21 C16 21.3546 -6.3105 0.6809 C.2 1 noname -0.0320 22 C17 19.3557 -4.8525 0.3140 C.3 1 noname 0.0320 23 O3 19.3126 -1.3486 -2.5348 O.3 1 noname -0.2443 24 C18 19.5696 -0.0926 -0.6958 C.2 1 noname 0.0082 25 C19 18.1356 -0.5516 -2.3287 C.3 1 noname 0.1587 26 O4 18.3486 0.2413 -1.1498 O.3 1 noname -0.2493 27 H1 29.3196 -1.0498 1.8538 H 1 noname 0.0570 28 H2 29.5596 -1.2677 0.1018 H 1 noname 0.0570 29 H3 24.4947 0.2101 0.0998 H 1 noname 0.0821 30 H4 31.1175 -2.6877 1.3968 H 1 noname 0.0254 31 H5 29.7396 -3.4656 2.2108 H 1 noname 0.0254 32 H6 29.9776 -3.6846 0.4608 H 1 noname 0.0254 33 H7 24.5786 -5.3965 0.8179 H 1 noname 0.0646 34 H8 21.8356 -2.2506 -1.8808 H 1 noname 0.0671 35 H9 22.0326 0.2232 1.5349 H 1 noname 0.0643 36 H10 23.1636 -7.3484 0.9749 H 1 noname 0.0624 37 H11 19.8186 1.0912 1.0360 H 1 noname 0.0651 38 H12 20.7556 -7.1344 0.7470 H 1 noname 0.0641 39 H13 19.1306 -3.7975 0.1520 H 1 noname 0.0295 40 H14 18.9956 -5.4274 -0.5399 H 1 noname 0.0295 41 H15 18.8476 -5.1894 1.2180 H 1 noname 0.0295 42 H16 17.9715 0.0983 -3.1897 H 1 noname 0.0892 43 H17 17.2696 -1.1995 -2.1887 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 27 1 9 5 28 1 10 6 9 2 11 7 10 1 12 7 29 1 13 8 30 1 14 8 31 1 15 8 32 1 16 9 11 1 17 9 10 1 18 10 12 1 19 11 13 2 20 11 14 1 21 12 15 2 22 12 16 1 23 13 17 1 24 14 18 2 25 14 33 1 26 15 19 1 27 15 34 1 28 16 20 2 29 16 35 1 30 17 21 2 31 17 22 1 32 18 21 1 33 18 36 1 34 19 23 1 35 19 24 2 36 20 24 1 37 20 37 1 38 21 38 1 39 22 39 1 40 22 40 1 41 22 41 1 42 23 25 1 43 24 26 1 44 25 26 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1