@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444117 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.3388 -12.8829 2.9018 O.3 1 noname -0.3344 2 C1 5.3227 -12.0658 2.5128 C.2 1 noname 0.1216 3 C2 7.1218 -12.1468 3.7119 C.2 1 noname 0.0620 4 N1 5.4587 -10.8387 3.0669 N.2 1 noname -0.1861 5 C3 4.2776 -12.4758 1.6518 C.2 1 noname 0.0080 6 C4 6.5707 -10.8777 3.8119 C.2 1 noname 0.0441 7 C5 8.2998 -12.4888 4.3910 C.2 1 noname 0.0438 8 C6 3.2185 -11.6287 1.2578 C.2 1 noname 0.0683 9 C7 4.2675 -13.7968 1.1528 C.2 1 noname 0.0166 10 C8 7.1757 -9.8876 4.6000 C.2 1 noname 0.0101 11 C9 8.9358 -11.5037 5.1750 C.2 1 noname 0.0274 12 N2 2.2444 -12.1007 0.4448 N.2 1 noname -0.2529 13 N3 3.1084 -10.3506 1.6489 N.3 1 noname -0.1095 14 C10 3.2435 -14.2778 0.3078 C.2 1 noname -0.0273 15 C11 8.3648 -10.2116 5.2861 C.2 1 noname 0.0001 16 O2 10.0748 -11.8547 5.8421 O.3 1 noname -0.2023 17 C12 2.2193 -13.3677 -0.0291 C.2 1 noname 0.0296 18 C13 3.2404 -15.6148 -0.1701 C.2 1 noname 0.0130 19 C14 11.2939 -11.2406 5.7071 C.2 1 noname 0.0034 20 C15 4.2194 -16.5918 -0.0080 C.2 1 noname 0.0297 21 C16 2.2533 -16.2698 -0.8991 C.2 1 noname -0.0662 22 C17 12.2949 -11.6226 6.6202 C.2 1 noname -0.0241 23 C18 11.6108 -10.2965 4.7031 C.2 1 noname -0.0241 24 N4 3.8203 -17.7308 -0.5940 N.2 1 noname -0.2932 25 N5 2.6513 -17.5339 -1.1190 N.3 1 noname -0.0213 26 C19 13.5829 -11.0645 6.5483 C.2 1 noname -0.0507 27 C20 12.8979 -9.7374 4.6291 C.2 1 noname -0.0507 28 C21 1.9052 -18.5319 -1.8050 C.3 1 noname -0.0220 29 C22 13.8839 -10.1194 5.5533 C.2 1 noname -0.0681 30 C23 2.6842 -19.0329 -3.0341 C.3 1 noname -0.0199 31 C24 1.6181 -19.7149 -0.8630 C.3 1 noname -0.0199 32 C25 1.9081 -20.1699 -3.7151 C.3 1 noname -0.0030 33 C26 0.8811 -20.8239 -1.6259 C.3 1 noname -0.0030 34 N6 1.6911 -21.2739 -2.7680 N.3 1 noname -0.3165 35 H1 8.6898 -13.4288 4.3150 H 1 noname 0.0678 36 H2 5.0256 -14.4268 1.4219 H 1 noname 0.0638 37 H3 6.7637 -8.9565 4.6761 H 1 noname 0.0647 38 H4 2.3594 -9.8165 1.3429 H 1 noname 0.1258 39 H5 3.7764 -9.9605 2.2350 H 1 noname 0.1258 40 H6 8.8177 -9.5065 5.8682 H 1 noname 0.0651 41 H7 1.4472 -13.6477 -0.6351 H 1 noname 0.0846 42 H8 5.1064 -16.4748 0.4819 H 1 noname 0.0863 43 H9 1.3662 -15.8678 -1.2060 H 1 noname 0.0816 44 H10 12.0868 -12.3156 7.3403 H 1 noname 0.0650 45 H11 10.9098 -10.0165 4.0181 H 1 noname 0.0650 46 H12 14.3009 -11.3475 7.2154 H 1 noname 0.0623 47 H13 13.1179 -9.0563 3.9011 H 1 noname 0.0623 48 H14 0.9511 -18.1228 -2.1450 H 1 noname 0.0527 49 H15 14.8189 -9.7143 5.4993 H 1 noname 0.0622 50 H16 3.6622 -19.4048 -2.7240 H 1 noname 0.0299 51 H17 2.8222 -18.2118 -3.7391 H 1 noname 0.0299 52 H18 2.5571 -20.1139 -0.4749 H 1 noname 0.0299 53 H19 1.0040 -19.3769 -0.0268 H 1 noname 0.0299 54 H20 0.9490 -19.7948 -4.0770 H 1 noname 0.0428 55 H21 2.4861 -20.5388 -4.5621 H 1 noname 0.0428 56 H22 0.7140 -21.6669 -0.9548 H 1 noname 0.0428 57 H23 -0.0850 -20.4519 -1.9749 H 1 noname 0.0428 58 H24 1.1480 -21.9879 -3.2569 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 35 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 36 1 17 10 15 2 18 10 37 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 38 1 23 13 39 1 24 14 18 1 25 14 17 1 26 15 40 1 27 16 19 1 28 17 41 1 29 18 20 1 30 18 21 2 31 19 22 2 32 19 23 1 33 20 24 2 34 20 42 1 35 21 25 1 36 21 43 1 37 22 26 1 38 22 44 1 39 23 27 2 40 23 45 1 41 24 25 1 42 25 28 1 43 26 29 2 44 26 46 1 45 27 29 1 46 27 47 1 47 28 30 1 48 28 31 1 49 28 48 1 50 29 49 1 51 30 32 1 52 30 50 1 53 30 51 1 54 31 33 1 55 31 52 1 56 31 53 1 57 32 34 1 58 32 54 1 59 32 55 1 60 33 34 1 61 33 56 1 62 33 57 1 63 34 58 1 @SUBSTRUCTURE 1 noname 1