@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3696 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -6.5441 7.3420 1.7657 O.3 1 noname -0.3786 2 C1 -7.0701 6.2751 2.5497 C.3 1 noname 0.0595 3 C2 -5.1581 7.2360 1.4488 C.3 1 noname 0.0595 4 C3 -6.8172 4.9432 1.8308 C.3 1 noname 0.0219 5 C4 -4.8932 5.9041 0.7328 C.3 1 noname 0.0219 6 N1 -5.3743 4.7762 1.5608 N.3 1 noname -0.2974 7 C5 -5.1493 3.4783 0.8909 C.3 1 noname 0.0114 8 C6 -3.6544 3.1274 0.8169 C.3 1 noname 0.0157 9 N2 -3.4975 1.7825 0.3940 N.3 1 noname -0.0682 10 C7 -2.2915 1.2005 0.2541 C.2 1 noname 0.0948 11 N3 -1.1446 1.8786 0.5041 N.2 1 noname -0.2034 12 N4 -2.2236 -0.0923 -0.1428 N.2 1 noname -0.2176 13 C8 0.0702 1.2906 0.3661 C.2 1 noname 0.0555 14 C9 -1.0387 -0.7322 -0.2967 C.2 1 noname 0.0555 15 C10 1.2711 1.9756 0.6171 C.2 1 noname 0.0892 16 C11 0.1632 -0.0562 -0.0437 C.2 1 noname 0.0309 17 N5 2.4511 1.3207 0.4542 N.2 1 noname -0.2089 18 N6 1.2061 3.2787 0.9982 N.3 1 noname 0.0149 19 N7 1.3711 -0.6532 -0.1847 N.2 1 noname -0.2296 20 C12 2.5160 0.0258 0.0622 C.2 1 noname 0.0626 21 C13 2.2510 4.1027 1.2682 C.2 1 noname -0.0334 22 C14 3.3730 3.7037 2.0263 C.2 1 noname -0.0629 23 C15 2.1729 5.4307 0.8093 C.2 1 noname -0.0663 24 C16 4.4189 4.6088 2.2973 C.2 1 noname -0.0604 25 C17 3.2089 6.3397 1.0773 C.2 1 noname -0.0649 26 C18 4.3308 5.9288 1.8164 C.2 1 noname -0.0875 27 C19 5.5828 4.1629 3.0784 C.3 1 noname -0.0016 28 H1 -8.1421 6.4201 2.6858 H 1 noname 0.0579 29 H2 -6.5832 6.2611 3.5257 H 1 noname 0.0579 30 H3 -4.5682 7.2801 2.3658 H 1 noname 0.0579 31 H4 -4.8712 8.0631 0.7988 H 1 noname 0.0579 32 H5 -7.3792 4.9302 0.8938 H 1 noname 0.0454 33 H6 -7.1702 4.1312 2.4678 H 1 noname 0.0454 34 H7 -3.8203 5.8172 0.5649 H 1 noname 0.0454 35 H8 -5.4052 5.9082 -0.2310 H 1 noname 0.0454 36 H9 -5.5693 3.4944 -0.1160 H 1 noname 0.0444 37 H10 -5.6484 2.6954 1.4649 H 1 noname 0.0444 38 H11 -3.2105 3.2564 1.8060 H 1 noname 0.0446 39 H12 -3.1575 3.7894 0.1080 H 1 noname 0.0446 40 H13 -4.2875 1.2545 0.2020 H 1 noname 0.1312 41 H14 -1.0247 -1.7072 -0.5976 H 1 noname 0.0864 42 H15 0.3191 3.6727 1.0322 H 1 noname 0.1358 43 H16 3.4200 -0.4330 -0.0466 H 1 noname 0.1062 44 H17 3.4289 2.7518 2.3883 H 1 noname 0.0642 45 H18 1.3609 5.7398 0.2733 H 1 noname 0.0639 46 H19 3.1468 7.2997 0.7354 H 1 noname 0.0623 47 H20 5.0807 6.5948 2.0054 H 1 noname 0.0625 48 H21 6.0728 3.3359 2.5634 H 1 noname 0.0279 49 H22 5.2558 3.8269 4.0634 H 1 noname 0.0279 50 H23 6.3048 4.9719 3.2074 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 28 1 5 2 29 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 7 8 1 17 7 36 1 18 7 37 1 19 8 9 1 20 8 38 1 21 8 39 1 22 9 10 1 23 9 40 1 24 10 11 2 25 10 12 1 26 11 13 1 27 12 14 2 28 13 15 2 29 13 16 1 30 14 16 1 31 14 41 1 32 15 17 1 33 15 18 1 34 16 19 2 35 17 20 2 36 18 21 1 37 18 42 1 38 19 20 1 39 20 43 1 40 21 22 2 41 21 23 1 42 22 24 1 43 22 44 1 44 23 25 2 45 23 45 1 46 24 26 2 47 24 27 1 48 25 26 1 49 25 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1