@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3931 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1702 -4.4560 -1.2463 O.3 1 noname -0.3786 2 C1 -4.2443 -4.3739 -0.1652 C.3 1 noname 0.0595 3 C2 -5.7212 -3.2129 -1.6752 C.3 1 noname 0.0595 4 C3 -4.9113 -3.6719 1.0267 C.3 1 noname 0.0219 5 C4 -6.3923 -2.5109 -0.4862 C.3 1 noname 0.0219 6 N1 -5.4143 -2.3478 0.6098 N.3 1 noname -0.2986 7 C5 -6.0054 -1.6467 1.7688 C.3 1 noname 0.0006 8 C6 -6.2644 -0.1587 1.4749 C.3 1 noname -0.0162 9 C7 -5.0264 0.5142 0.8659 C.3 1 noname 0.0546 10 O2 -3.9125 0.3583 1.7519 O.3 1 noname -0.2729 11 C8 -2.6515 0.7653 1.4230 C.2 1 noname 0.0195 12 C9 -1.6466 0.5744 2.3930 C.2 1 noname 0.0238 13 C10 -2.3176 1.3544 0.1790 C.2 1 noname -0.0110 14 C11 -0.3337 0.9674 2.0960 C.2 1 noname 0.0183 15 C12 -0.9946 1.7434 -0.1058 C.2 1 noname -0.0190 16 N2 0.7612 0.8985 2.8611 N.2 1 noname -0.2397 17 C13 -0.0007 1.5315 0.8671 C.2 1 noname -0.0539 18 C14 1.7532 1.4145 2.1131 C.2 1 noname -0.0346 19 N3 1.3222 1.8005 0.8891 N.3 1 noname -0.0190 20 C15 2.1061 2.3446 -0.0958 C.2 1 noname -0.0236 21 C16 1.9651 1.9476 -1.4447 C.2 1 noname -0.0547 22 C17 3.0951 3.3026 0.2202 C.2 1 noname -0.0547 23 C18 2.7800 2.4986 -2.4487 C.2 1 noname -0.0619 24 C19 3.9110 3.8567 -0.7807 C.2 1 noname -0.0619 25 C20 3.7539 3.4537 -2.1166 C.2 1 noname -0.0850 26 H1 -3.3663 -3.8069 -0.4751 H 1 noname 0.0579 27 H2 -3.9383 -5.3779 0.1277 H 1 noname 0.0579 28 H3 -6.4582 -3.3939 -2.4582 H 1 noname 0.0579 29 H4 -4.9272 -2.5779 -2.0712 H 1 noname 0.0579 30 H5 -4.1724 -3.5528 1.8198 H 1 noname 0.0454 31 H6 -5.7333 -4.2888 1.3948 H 1 noname 0.0454 32 H7 -6.7503 -1.5378 -0.8221 H 1 noname 0.0454 33 H8 -7.2423 -3.1068 -0.1491 H 1 noname 0.0454 34 H9 -5.3114 -1.6997 2.6089 H 1 noname 0.0431 35 H10 -6.9414 -2.1257 2.0639 H 1 noname 0.0431 36 H11 -6.5214 0.3453 2.4069 H 1 noname 0.0303 37 H12 -7.1014 -0.0597 0.7839 H 1 noname 0.0303 38 H13 -5.2345 1.5743 0.7150 H 1 noname 0.0572 39 H14 -4.8115 0.0493 -0.0979 H 1 noname 0.0572 40 H15 -1.8707 0.1594 3.2980 H 1 noname 0.0673 41 H16 -3.0386 1.5024 -0.5269 H 1 noname 0.0650 42 H17 -0.7707 2.1764 -1.0008 H 1 noname 0.0644 43 H18 2.7201 1.4876 2.4362 H 1 noname 0.1019 44 H19 1.2760 1.2416 -1.7026 H 1 noname 0.0642 45 H20 3.2190 3.6106 1.1862 H 1 noname 0.0642 46 H21 2.6670 2.2007 -3.4186 H 1 noname 0.0623 47 H22 4.6170 4.5517 -0.5376 H 1 noname 0.0623 48 H23 4.3469 3.8537 -2.8446 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 26 1 5 2 27 1 6 3 5 1 7 3 28 1 8 3 29 1 9 4 6 1 10 4 30 1 11 4 31 1 12 5 6 1 13 5 32 1 14 5 33 1 15 6 7 1 16 7 8 1 17 7 34 1 18 7 35 1 19 8 9 1 20 8 36 1 21 8 37 1 22 9 10 1 23 9 38 1 24 9 39 1 25 10 11 1 26 11 12 2 27 11 13 1 28 12 14 1 29 12 40 1 30 13 15 2 31 13 41 1 32 14 16 1 33 14 17 2 34 15 17 1 35 15 42 1 36 16 18 2 37 17 19 1 38 18 19 1 39 18 43 1 40 19 20 1 41 20 21 2 42 20 22 1 43 21 23 1 44 21 44 1 45 22 24 2 46 22 45 1 47 23 25 2 48 23 46 1 49 24 25 1 50 24 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1