@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444112 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 24.0765 -23.3678 3.1403 O.3 1 noname -0.3326 2 C1 22.9724 -22.6288 2.8454 C.2 1 noname 0.1218 3 C2 24.8574 -22.5807 3.9053 C.2 1 noname 0.0628 4 N1 23.0504 -21.4047 3.4124 N.2 1 noname -0.1859 5 C3 21.9034 -23.0957 2.0434 C.2 1 noname 0.0080 6 C4 24.2134 -21.3627 4.0714 C.2 1 noname 0.0456 7 C5 26.1114 -22.8277 4.4823 C.2 1 noname 0.0459 8 C6 20.7704 -22.3117 1.7314 C.2 1 noname 0.0683 9 C7 21.9504 -24.4027 1.5114 C.2 1 noname 0.0166 10 C8 24.7924 -20.3357 4.8304 C.2 1 noname 0.0106 11 C9 26.7243 -21.7987 5.2364 C.2 1 noname 0.0286 12 N2 19.7933 -22.8206 0.9465 N.2 1 noname -0.2529 13 N3 20.5914 -21.0566 2.1715 N.3 1 noname -0.1095 14 C10 20.9213 -24.9236 0.6945 C.2 1 noname -0.0273 15 C11 26.0543 -20.5666 5.4154 C.2 1 noname 0.0021 16 O2 27.9403 -21.9506 5.8414 O.3 1 noname -0.1749 17 C12 19.8313 -24.0706 0.4275 C.2 1 noname 0.0296 18 C13 20.9803 -26.2436 0.1695 C.2 1 noname 0.0130 19 C14 29.0363 -22.4786 5.2195 C.2 1 noname 0.0748 20 C15 20.0723 -26.8825 -0.6703 C.2 1 noname 0.0297 21 C16 21.9573 -27.2115 0.3775 C.2 1 noname -0.0662 22 N4 29.0642 -22.7625 3.8905 N.2 1 noname -0.2111 23 C17 30.1902 -22.7096 5.9885 C.2 1 noname 0.0513 24 N5 20.4962 -28.1305 -0.9263 N.2 1 noname -0.2932 25 N6 21.6162 -28.3194 -0.3003 N.3 1 noname -0.0213 26 C18 30.1512 -23.2675 3.2586 C.2 1 noname 0.0190 27 C19 31.3422 -23.2305 5.3665 C.2 1 noname 0.0243 28 C20 22.3612 -29.5324 -0.3303 C.3 1 noname -0.0220 29 C21 31.3241 -23.5134 3.9876 C.2 1 noname 0.0066 30 C22 32.4191 -23.4475 6.0606 C.1 1 noname 0.0657 31 C23 21.5231 -30.6873 0.2437 C.3 1 noname -0.0199 32 C24 22.7771 -29.8703 -1.7722 C.3 1 noname -0.0199 33 N7 33.3741 -23.6394 6.6706 N.1 1 noname -0.1833 34 C25 22.3001 -32.0082 0.1347 C.3 1 noname -0.0030 35 C26 23.5161 -31.2163 -1.8002 C.3 1 noname -0.0030 36 N8 22.6530 -32.2802 -1.2661 N.3 1 noname -0.3165 37 H1 26.5693 -23.7296 4.3564 H 1 noname 0.0679 38 H2 22.7593 -24.9886 1.7245 H 1 noname 0.0638 39 H3 24.3143 -19.4426 4.9534 H 1 noname 0.0647 40 H4 19.7913 -20.5696 1.9225 H 1 noname 0.1258 41 H5 21.2593 -20.6356 2.7355 H 1 noname 0.1258 42 H6 26.4923 -19.8306 5.9705 H 1 noname 0.0651 43 H7 19.0522 -24.3785 -0.1563 H 1 noname 0.0846 44 H8 19.2122 -26.4765 -1.0413 H 1 noname 0.0863 45 H9 22.7952 -27.1075 0.9506 H 1 noname 0.0816 46 H10 30.1812 -22.4915 6.9876 H 1 noname 0.0681 47 H11 30.1161 -23.4644 2.2586 H 1 noname 0.0840 48 H12 23.2661 -29.4313 0.2727 H 1 noname 0.0527 49 H13 32.1470 -23.8894 3.5117 H 1 noname 0.0652 50 H14 21.2961 -30.4863 1.2917 H 1 noname 0.0299 51 H15 20.5891 -30.7763 -0.3122 H 1 noname 0.0299 52 H16 21.8911 -29.9363 -2.4052 H 1 noname 0.0299 53 H17 23.4331 -29.0883 -2.1562 H 1 noname 0.0299 54 H18 23.2051 -31.9532 0.7418 H 1 noname 0.0428 55 H19 21.6750 -32.8192 0.5068 H 1 noname 0.0428 56 H20 23.7790 -31.4563 -2.8311 H 1 noname 0.0428 57 H21 24.4310 -31.1472 -1.2091 H 1 noname 0.0428 58 H22 23.2000 -33.1442 -1.2761 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 37 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 38 1 17 10 15 2 18 10 39 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 40 1 23 13 41 1 24 14 18 1 25 14 17 1 26 15 42 1 27 16 19 1 28 17 43 1 29 18 20 1 30 18 21 2 31 19 22 2 32 19 23 1 33 20 24 2 34 20 44 1 35 21 25 1 36 21 45 1 37 22 26 1 38 23 27 2 39 23 46 1 40 24 25 1 41 25 28 1 42 26 29 2 43 26 47 1 44 27 30 1 45 27 29 1 46 28 31 1 47 28 32 1 48 28 48 1 49 29 49 1 50 30 33 3 51 31 34 1 52 31 50 1 53 31 51 1 54 32 35 1 55 32 52 1 56 32 53 1 57 34 36 1 58 34 54 1 59 34 55 1 60 35 36 1 61 35 56 1 62 35 57 1 63 36 58 1 @SUBSTRUCTURE 1 noname 1