@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444656 78 83 1 SMALL USER_CHARGES @ATOM 1 I1 33.2516 -17.1174 2.8539 I 1 noname -0.0443 2 C1 32.1986 -15.8575 1.6240 C.2 1 noname -0.0251 3 C2 32.5955 -14.5165 1.4820 C.2 1 noname -0.0346 4 C3 31.0746 -16.3344 0.9270 C.2 1 noname -0.0346 5 C4 31.8695 -13.6545 0.6421 C.2 1 noname -0.0453 6 C5 30.3506 -15.4704 0.0881 C.2 1 noname -0.0453 7 C6 30.7415 -14.1244 -0.0607 C.2 1 noname -0.0461 8 C7 29.9784 -13.2094 -0.9316 C.3 1 noname 0.0235 9 N1 29.4214 -12.0634 -0.1776 N.3 1 noname -0.2965 10 C8 28.3404 -12.4883 0.7373 C.3 1 noname 0.0114 11 C9 28.8864 -11.0674 -1.1265 C.3 1 noname 0.0114 12 C10 27.7874 -11.2764 1.4983 C.3 1 noname 0.0114 13 C11 28.3284 -9.8554 -0.3665 C.3 1 noname 0.0114 14 N2 27.2503 -10.2824 0.5444 N.3 1 noname -0.2965 15 C12 26.6853 -9.1074 1.2444 C.3 1 noname 0.0235 16 C13 25.4094 -9.4363 1.9054 C.2 1 noname -0.0260 17 C14 25.2543 -9.2893 3.2964 C.2 1 noname -0.0365 18 C15 24.3274 -9.9153 1.1425 C.2 1 noname -0.0365 19 C16 24.0393 -9.6282 3.9154 C.2 1 noname -0.0098 20 C17 23.1144 -10.2552 1.7615 C.2 1 noname -0.0098 21 C18 22.9523 -10.1211 3.1585 C.2 1 noname -0.0095 22 C19 21.7383 -10.4851 3.7875 C.2 1 noname 0.0844 23 O1 21.7373 -10.7490 5.0135 O.2 1 noname -0.2776 24 N3 20.5833 -10.5391 3.0686 N.3 1 noname -0.1407 25 C20 19.3593 -10.9040 3.5286 C.2 1 noname -0.0318 26 C21 18.2433 -10.1690 3.0907 C.2 1 noname -0.0319 27 C22 19.1603 -12.0179 4.3706 C.2 1 noname -0.0566 28 C23 16.9423 -10.5259 3.4927 C.2 1 noname -0.0284 29 C24 17.8663 -12.3749 4.7807 C.2 1 noname -0.0595 30 N4 15.9054 -9.7699 3.0567 N.3 1 noname 0.0308 31 C25 16.7483 -11.6348 4.3497 C.2 1 noname -0.0526 32 C26 15.0373 -10.1598 2.0968 C.2 1 noname 0.0896 33 C27 15.3973 -12.0238 4.7937 C.3 1 noname 0.0016 34 N5 15.1363 -11.3587 1.4729 N.2 1 noname -0.2179 35 N6 14.0284 -9.3318 1.7459 N.2 1 noname -0.2311 36 C28 14.2753 -11.7877 0.5140 C.2 1 noname 0.0302 37 C29 13.1274 -9.6778 0.7980 C.2 1 noname 0.0135 38 C30 14.4862 -13.0746 -0.0629 C.2 1 noname 0.0043 39 C31 13.2233 -10.9187 0.1521 C.2 1 noname -0.0140 40 C32 15.6691 -13.7955 0.2161 C.2 1 noname 0.0221 41 C33 13.5512 -13.7025 -0.9208 C.2 1 noname -0.0159 42 N7 15.8841 -15.0214 -0.3218 N.2 1 noname -0.2467 43 C34 13.7982 -14.9734 -1.4647 C.2 1 noname -0.0188 44 C35 14.9951 -15.6264 -1.1447 C.2 1 noname 0.0040 45 H1 33.4084 -14.1655 1.9891 H 1 noname 0.0633 46 H2 30.7826 -17.3063 1.0301 H 1 noname 0.0633 47 H3 32.1604 -12.6815 0.5452 H 1 noname 0.0626 48 H4 29.5346 -15.8253 -0.4117 H 1 noname 0.0626 49 H5 29.1664 -13.7403 -1.4335 H 1 noname 0.0481 50 H6 30.6604 -12.8384 -1.6995 H 1 noname 0.0481 51 H7 28.7244 -13.2033 1.4653 H 1 noname 0.0444 52 H8 27.5324 -12.9583 0.1734 H 1 noname 0.0444 53 H9 28.0914 -11.5103 -1.7295 H 1 noname 0.0444 54 H10 29.6833 -10.7254 -1.7884 H 1 noname 0.0444 55 H11 26.9974 -11.6233 2.1643 H 1 noname 0.0444 56 H12 28.5863 -10.8353 2.0963 H 1 noname 0.0444 57 H13 29.1343 -9.3794 0.1954 H 1 noname 0.0444 58 H14 27.9323 -9.1444 -1.0924 H 1 noname 0.0444 59 H15 26.4883 -8.3144 0.5215 H 1 noname 0.0481 60 H16 27.4143 -8.7293 1.9664 H 1 noname 0.0481 61 H17 26.0292 -8.9432 3.8634 H 1 noname 0.0626 62 H18 24.4283 -10.0302 0.1336 H 1 noname 0.0626 63 H19 23.9553 -9.5172 4.9274 H 1 noname 0.0630 64 H20 22.3544 -10.6151 1.1835 H 1 noname 0.0630 65 H21 20.6333 -10.2570 2.1437 H 1 noname 0.1374 66 H22 18.3783 -9.3690 2.4707 H 1 noname 0.0656 67 H23 19.9562 -12.5758 4.6817 H 1 noname 0.0639 68 H24 17.7412 -13.1828 5.3927 H 1 noname 0.0626 69 H25 15.7943 -8.8859 3.4388 H 1 noname 0.1373 70 H26 14.8003 -12.3317 3.9358 H 1 noname 0.0280 71 H27 14.9133 -11.1768 5.2808 H 1 noname 0.0280 72 H28 15.4383 -12.8547 5.5007 H 1 noname 0.0280 73 H29 12.3774 -9.0318 0.5511 H 1 noname 0.0841 74 H30 12.5413 -11.1656 -0.5638 H 1 noname 0.0661 75 H31 16.3871 -13.4025 0.8281 H 1 noname 0.0846 76 H32 12.6712 -13.2455 -1.1557 H 1 noname 0.0630 77 H33 13.1151 -15.4163 -2.0796 H 1 noname 0.0638 78 H34 15.1970 -16.5503 -1.5276 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 45 1 6 4 6 2 7 4 46 1 8 5 7 2 9 5 47 1 10 6 7 1 11 6 48 1 12 7 8 1 13 8 9 1 14 8 49 1 15 8 50 1 16 9 10 1 17 9 11 1 18 10 12 1 19 10 51 1 20 10 52 1 21 11 13 1 22 11 53 1 23 11 54 1 24 12 14 1 25 12 55 1 26 12 56 1 27 13 14 1 28 13 57 1 29 13 58 1 30 14 15 1 31 15 16 1 32 15 59 1 33 15 60 1 34 16 17 2 35 16 18 1 36 17 19 1 37 17 61 1 38 18 20 2 39 18 62 1 40 19 21 2 41 19 63 1 42 20 21 1 43 20 64 1 44 21 22 1 45 22 23 2 46 22 24 1 47 24 25 1 48 24 65 1 49 25 26 2 50 25 27 1 51 26 28 1 52 26 66 1 53 27 29 2 54 27 67 1 55 28 30 1 56 28 31 2 57 29 31 1 58 29 68 1 59 30 32 1 60 30 69 1 61 31 33 1 62 32 34 2 63 32 35 1 64 33 70 1 65 33 71 1 66 33 72 1 67 34 36 1 68 35 37 2 69 36 38 1 70 36 39 2 71 37 39 1 72 37 73 1 73 38 40 2 74 38 41 1 75 39 74 1 76 40 42 1 77 40 75 1 78 41 43 2 79 41 76 1 80 42 44 2 81 43 44 1 82 43 77 1 83 44 78 1 @SUBSTRUCTURE 1 noname 1