@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446452 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 10.9615 -9.3032 -4.2528 O.3 1 noname -0.2742 2 C1 11.7384 -9.4721 -3.1478 C.2 1 noname -0.0029 3 C2 10.0985 -10.3731 -4.6437 C.3 1 noname 0.0424 4 C3 11.1924 -9.3921 -1.8488 C.2 1 noname -0.0039 5 C4 13.1123 -9.7111 -3.3247 C.2 1 noname -0.0331 6 N1 9.8715 -9.1041 -1.7238 N.3 1 noname 0.0101 7 C5 12.0453 -9.5460 -0.7339 C.2 1 noname -0.0495 8 C6 13.9512 -9.8780 -2.2107 C.2 1 noname -0.0741 9 C7 8.9935 -9.6850 -0.8668 C.2 1 noname 0.0268 10 C8 13.4172 -9.7950 -0.9139 C.2 1 noname -0.0737 11 N2 9.3594 -10.6739 0.0031 N.2 1 noname -0.2872 12 C9 7.6506 -9.2560 -0.8968 C.2 1 noname -0.0213 13 C10 8.5045 -11.2838 0.8680 C.2 1 noname 0.0021 14 C11 6.7536 -9.8699 -0.0118 C.2 1 noname 0.0282 15 C12 7.1675 -10.8678 0.8591 C.2 1 noname -0.0586 16 N3 5.4416 -9.6669 0.1771 N.3 1 noname -0.0284 17 C13 6.0565 -11.2657 1.5860 C.2 1 noname -0.0222 18 C14 4.9806 -10.4888 1.1431 C.2 1 noname -0.0900 19 C15 3.6506 -10.5727 1.6091 C.2 1 noname 0.0103 20 C16 2.5587 -9.7387 1.3612 C.2 1 noname -0.0658 21 C17 3.1407 -11.5636 2.4391 C.2 1 noname 0.0292 22 N4 1.5007 -10.2647 2.0122 N.3 1 noname -0.0303 23 C18 2.5036 -8.4958 0.5763 C.3 1 noname 0.0201 24 N5 1.8367 -11.3396 2.6511 N.2 1 noname -0.3069 25 C19 0.1748 -9.7587 2.0392 C.3 1 noname -0.0377 26 H1 9.5745 -10.0860 -5.5556 H 1 noname 0.0535 27 H2 10.6804 -11.2750 -4.8406 H 1 noname 0.0535 28 H3 9.3615 -10.5800 -3.8667 H 1 noname 0.0535 29 H4 13.5022 -9.7650 -4.2666 H 1 noname 0.0650 30 H5 9.5095 -8.4580 -2.3507 H 1 noname 0.1358 31 H6 11.6723 -9.4690 0.2130 H 1 noname 0.0640 32 H7 14.9471 -10.0540 -2.3417 H 1 noname 0.0623 33 H8 14.0251 -9.9079 -0.1029 H 1 noname 0.0623 34 H9 7.3395 -8.5250 -1.5357 H 1 noname 0.0676 35 H10 8.8294 -12.0177 1.4980 H 1 noname 0.0847 36 H11 4.9066 -9.0309 -0.3187 H 1 noname 0.1528 37 H12 6.0355 -11.9866 2.3080 H 1 noname 0.0650 38 H13 3.6666 -12.3515 2.8221 H 1 noname 0.0863 39 H14 3.4815 -8.1938 0.2143 H 1 noname 0.0293 40 H15 1.8366 -8.6387 -0.2736 H 1 noname 0.0293 41 H16 2.1116 -7.6968 1.2062 H 1 noname 0.0293 42 H17 0.0737 -8.8527 1.4403 H 1 noname 0.0453 43 H18 -0.5051 -10.5156 1.6473 H 1 noname 0.0453 44 H19 -0.1022 -9.5326 3.0702 H 1 noname 0.0453 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 26 1 6 3 27 1 7 3 28 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 29 1 12 6 9 1 13 6 30 1 14 7 10 2 15 7 31 1 16 8 10 1 17 8 32 1 18 9 11 2 19 9 12 1 20 10 33 1 21 11 13 1 22 12 14 2 23 12 34 1 24 13 15 2 25 13 35 1 26 14 16 1 27 14 15 1 28 15 17 1 29 16 18 1 30 16 36 1 31 17 18 2 32 17 37 1 33 18 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 38 1 40 22 25 1 41 22 24 1 42 23 39 1 43 23 40 1 44 23 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1