@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439516 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 12.2023 -23.4340 -2.0265 O.2 1 noname -0.2747 2 C1 12.3622 -23.3460 -0.7885 C.2 1 noname 0.0382 3 N1 11.5752 -22.5889 0.0174 N.3 1 noname -0.1345 4 N2 13.3642 -24.0289 -0.1945 N.3 1 noname -0.0587 5 C2 10.5052 -21.8059 -0.3044 C.2 1 noname -0.0058 6 C3 14.2831 -24.8658 -0.8854 C.3 1 noname 0.0011 7 C4 9.9771 -21.6149 -1.6004 C.2 1 noname -0.0226 8 C5 9.8901 -21.1359 0.7705 C.2 1 noname -0.0226 9 C6 15.7080 -24.3478 -0.6624 C.3 1 noname -0.0521 10 C7 8.8681 -20.7769 -1.8083 C.2 1 noname -0.0144 11 C8 8.7811 -20.2989 0.5645 C.2 1 noname -0.0144 12 C9 8.2511 -20.1039 -0.7303 C.2 1 noname -0.0189 13 C10 7.1340 -19.2588 -0.9422 C.2 1 noname 0.0464 14 N3 6.6330 -19.0658 -2.1932 N.2 1 noname -0.2293 15 N4 6.5380 -18.6018 0.0867 N.2 1 noname -0.2335 16 C11 5.5750 -18.2658 -2.5031 C.2 1 noname 0.0505 17 C12 5.4600 -17.8248 -0.1492 C.2 1 noname 0.0643 18 N5 5.3119 -18.0868 -3.8390 N.3 1 noname -0.0838 19 C13 4.9159 -17.6498 -1.4131 C.2 1 noname 0.0232 20 C14 4.6630 -17.1128 0.7288 C.2 1 noname 0.0625 21 C15 5.7079 -19.0787 -4.8069 C.3 1 noname 0.0391 22 C16 4.7939 -16.8577 -4.3680 C.3 1 noname 0.0285 23 N6 3.7789 -16.9357 -1.2380 N.3 1 noname -0.0080 24 N7 3.6449 -16.6067 0.0138 N.2 1 noname -0.3080 25 C17 4.8499 -16.9837 2.1748 C.3 1 noname 0.0534 26 C18 6.6938 -18.4547 -5.8079 C.3 1 noname 0.0627 27 C19 4.4869 -19.6436 -5.5589 C.3 1 noname -0.0377 28 C20 5.7588 -16.2797 -5.4169 C.3 1 noname 0.0599 29 C21 2.7269 -16.6827 -2.1570 C.3 1 noname -0.0323 30 O2 6.1178 -17.2777 -6.3678 O.3 1 noname -0.3783 31 C22 3.4909 -20.3036 -4.5959 C.3 1 noname -0.0638 32 H1 11.8081 -22.6089 0.9574 H 1 noname 0.1384 33 H2 13.4661 -23.9439 0.7654 H 1 noname 0.1323 34 H3 14.2061 -25.8778 -0.4854 H 1 noname 0.0430 35 H4 14.0841 -24.8988 -1.9583 H 1 noname 0.0430 36 H5 10.3880 -22.0778 -2.4073 H 1 noname 0.0639 37 H6 10.2501 -21.2558 1.7185 H 1 noname 0.0639 38 H7 16.4140 -24.9998 -1.1773 H 1 noname 0.0243 39 H8 15.7980 -23.3368 -1.0603 H 1 noname 0.0243 40 H9 15.9370 -24.3398 0.4035 H 1 noname 0.0243 41 H10 8.5151 -20.6628 -2.7592 H 1 noname 0.0630 42 H11 8.3631 -19.8308 1.3696 H 1 noname 0.0630 43 H12 6.2098 -19.9307 -4.3449 H 1 noname 0.0495 44 H13 4.6898 -16.0937 -3.6009 H 1 noname 0.0459 45 H14 3.8268 -17.0327 -4.8369 H 1 noname 0.0459 46 H15 4.0459 -16.3817 2.5978 H 1 noname 0.0297 47 H16 4.8409 -17.9716 2.6358 H 1 noname 0.0297 48 H17 5.8058 -16.4997 2.3768 H 1 noname 0.0297 49 H18 6.9167 -19.1656 -6.6038 H 1 noname 0.0583 50 H19 7.6207 -18.1986 -5.2918 H 1 noname 0.0583 51 H20 3.9818 -18.8496 -6.1098 H 1 noname 0.0280 52 H21 4.8278 -20.3956 -6.2718 H 1 noname 0.0280 53 H22 5.2788 -15.4477 -5.9318 H 1 noname 0.0580 54 H23 6.6587 -15.9177 -4.9178 H 1 noname 0.0580 55 H24 1.7699 -16.7526 -1.6379 H 1 noname 0.0453 56 H25 2.8238 -15.6767 -2.5669 H 1 noname 0.0453 57 H26 2.7238 -17.4176 -2.9599 H 1 noname 0.0453 58 H27 2.6708 -20.7405 -5.1658 H 1 noname 0.0231 59 H28 3.9918 -21.0885 -4.0289 H 1 noname 0.0231 60 H29 3.0908 -19.5596 -3.9069 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 34 1 12 6 35 1 13 7 10 1 14 7 36 1 15 8 11 2 16 8 37 1 17 9 38 1 18 9 39 1 19 9 40 1 20 10 12 2 21 10 41 1 22 11 12 1 23 11 42 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 20 25 1 38 21 26 1 39 21 27 1 40 21 43 1 41 22 28 1 42 22 44 1 43 22 45 1 44 23 29 1 45 23 24 1 46 25 46 1 47 25 47 1 48 25 48 1 49 26 30 1 50 26 49 1 51 26 50 1 52 27 31 1 53 27 51 1 54 27 52 1 55 28 30 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 31 58 1 62 31 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1