@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446311 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 12.4331 -6.4697 1.0615 O.3 1 noname -0.2591 2 C1 11.8531 -7.4446 0.3125 C.2 1 noname 0.0400 3 C2 13.4021 -6.8286 2.0505 C.3 1 noname 0.1041 4 C3 10.4970 -7.7566 0.5226 C.2 1 noname 0.0295 5 C4 12.5800 -8.1326 -0.6754 C.2 1 noname -0.0178 6 C5 13.8610 -5.5816 2.8186 C.3 1 noname 0.0975 7 C6 12.8370 -7.7276 3.1546 C.3 1 noname 0.0249 8 N1 9.7890 -7.1155 1.4836 N.2 1 noname -0.2197 9 C7 9.8610 -8.7536 -0.2553 C.2 1 noname 0.0234 10 C8 11.9540 -9.1256 -1.4503 C.2 1 noname -0.0462 11 O2 15.1410 -5.1305 2.3766 O.3 1 noname -0.3772 12 C9 13.9090 -6.0256 4.2877 C.3 1 noname 0.0243 13 N2 13.7120 -7.4796 4.2996 N.3 1 noname -0.3113 14 C10 8.4839 -7.3475 1.7687 C.2 1 noname 0.0111 15 C11 8.5039 -9.0255 -0.0023 C.2 1 noname -0.0325 16 C12 10.5979 -9.4365 -1.2433 C.2 1 noname -0.0453 17 C13 15.2199 -4.5885 1.0596 C.3 1 noname 0.0361 18 C14 7.8668 -6.6114 2.8137 C.2 1 noname -0.0584 19 C15 7.8128 -8.3265 1.0027 C.2 1 noname -0.0119 20 N3 8.4078 -5.6744 3.6298 N.3 1 noname -0.1051 21 C16 6.5327 -6.7254 3.2177 C.2 1 noname 0.0334 22 C17 7.4347 -5.2623 4.4748 C.2 1 noname 0.0129 23 C18 9.6717 -5.1624 3.6948 C.2 1 noname -0.0634 24 N4 6.2787 -5.8943 4.2368 N.2 1 noname -0.2185 25 C19 7.6737 -4.2933 5.4589 C.2 1 noname 0.0276 26 C20 9.9727 -4.1893 4.6639 C.2 1 noname -0.0170 27 C21 8.9727 -3.7502 5.5519 C.2 1 noname 0.0526 28 O3 9.3326 -2.8051 6.4690 O.3 1 noname -0.2656 29 C22 8.4245 -2.3101 7.4580 C.3 1 noname 0.0768 30 C23 9.1485 -1.2790 8.3281 C.3 1 noname 0.0703 31 O4 8.2564 -0.8060 9.3331 O.3 1 noname -0.3821 32 C24 8.7734 0.1610 10.2422 C.3 1 noname 0.0357 33 H1 14.2660 -7.3156 1.5946 H 1 noname 0.0650 34 H2 13.5630 -7.9075 -0.8333 H 1 noname 0.0650 35 H3 13.1270 -4.7815 2.7146 H 1 noname 0.0644 36 H4 11.8150 -7.4336 3.3966 H 1 noname 0.0456 37 H5 12.8639 -8.7766 2.8596 H 1 noname 0.0456 38 H6 12.4860 -9.6205 -2.1673 H 1 noname 0.0623 39 H7 13.0969 -5.5475 4.8377 H 1 noname 0.0455 40 H8 14.8640 -5.7685 4.7477 H 1 noname 0.0455 41 H9 13.1979 -7.7225 5.1497 H 1 noname 0.1224 42 H10 8.0108 -9.7355 -0.5453 H 1 noname 0.0630 43 H11 10.1559 -10.1585 -1.8143 H 1 noname 0.0629 44 H12 16.2439 -4.2684 0.8667 H 1 noname 0.0529 45 H13 14.9369 -5.3424 0.3247 H 1 noname 0.0529 46 H14 14.5539 -3.7294 0.9727 H 1 noname 0.0529 47 H15 6.8308 -8.5444 1.1698 H 1 noname 0.0646 48 H16 5.8397 -7.3504 2.8048 H 1 noname 0.0861 49 H17 10.4077 -5.4663 3.0608 H 1 noname 0.0797 50 H18 6.9266 -3.9972 6.0860 H 1 noname 0.0687 51 H19 10.9157 -3.8033 4.7219 H 1 noname 0.0663 52 H20 7.5695 -1.8300 6.9780 H 1 noname 0.0596 53 H21 8.0775 -3.1281 8.0921 H 1 noname 0.0596 54 H22 10.0155 -1.7480 8.7951 H 1 noname 0.0590 55 H23 9.4785 -0.4480 7.7041 H 1 noname 0.0590 56 H24 7.9953 0.4340 10.9553 H 1 noname 0.0529 57 H25 9.6243 -0.2548 10.7832 H 1 noname 0.0529 58 H26 9.0883 1.0521 9.6972 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 33 1 8 4 8 2 9 4 9 1 10 5 10 1 11 5 34 1 12 6 11 1 13 6 12 1 14 6 35 1 15 7 13 1 16 7 36 1 17 7 37 1 18 8 14 1 19 9 15 2 20 9 16 1 21 10 16 2 22 10 38 1 23 11 17 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 41 1 28 14 18 1 29 14 19 2 30 15 19 1 31 15 42 1 32 16 43 1 33 17 44 1 34 17 45 1 35 17 46 1 36 18 20 1 37 18 21 2 38 19 47 1 39 20 22 1 40 20 23 1 41 21 24 1 42 21 48 1 43 22 25 1 44 22 24 2 45 23 26 2 46 23 49 1 47 25 27 2 48 25 50 1 49 26 27 1 50 26 51 1 51 27 28 1 52 28 29 1 53 29 30 1 54 29 52 1 55 29 53 1 56 30 31 1 57 30 54 1 58 30 55 1 59 31 32 1 60 32 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1