@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440358 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 27.5180 -13.7376 -1.2275 O.2 1 noname -0.2533 2 C1 28.7479 -13.6056 -1.0464 C.2 1 noname 0.1245 3 N1 29.1748 -13.4725 0.2325 N.3 1 noname -0.1253 4 N2 29.6428 -13.5845 -2.0694 N.3 1 noname -0.1121 5 C2 30.4777 -13.3185 0.5665 C.2 1 noname -0.0167 6 C3 29.4158 -13.6915 -3.4052 C.2 1 noname -0.0192 7 C4 31.3376 -14.4294 0.6135 C.2 1 noname -0.0291 8 C5 30.9937 -12.0355 0.8075 C.2 1 noname -0.0291 9 N3 30.3807 -13.6464 -4.3562 N.3 1 noname 0.0058 10 C6 28.2038 -13.8164 -4.0692 C.2 1 noname 0.0291 11 C7 32.7075 -14.2524 0.8676 C.2 1 noname -0.0357 12 C8 32.3656 -11.8615 1.0606 C.2 1 noname -0.0357 13 N4 29.8327 -13.7043 -5.5351 N.2 1 noname -0.3044 14 C9 31.7346 -13.5254 -4.1741 C.2 1 noname -0.0222 15 C10 28.4987 -13.8154 -5.4231 C.2 1 noname 0.0308 16 C11 33.2545 -12.9634 1.0836 C.2 1 noname -0.0380 17 C12 32.5015 -12.7824 -5.0990 C.2 1 noname -0.0466 18 C13 32.4055 -14.1313 -3.0891 C.2 1 noname -0.0466 19 C14 27.5287 -13.9033 -6.5400 C.3 1 noname 0.0585 20 C15 34.6554 -12.7803 1.2966 C.2 1 noname -0.0069 21 C16 33.8854 -12.6153 -4.9220 C.2 1 noname -0.0625 22 C17 33.7885 -13.9663 -2.9081 C.2 1 noname -0.0625 23 C18 26.7267 -15.2182 -6.4540 C.3 1 noname -0.0545 24 C19 26.5477 -12.7133 -6.4909 C.3 1 noname -0.0545 25 C20 28.2586 -13.8693 -7.8999 C.3 1 noname -0.0545 26 C21 35.6153 -13.6262 0.6937 C.2 1 noname 0.0076 27 C22 35.1563 -11.7363 2.1106 C.2 1 noname -0.0306 28 C23 34.5373 -13.2002 -3.8200 C.2 1 noname -0.0776 29 N5 36.9422 -13.4312 0.8947 N.2 1 noname -0.2511 30 C24 36.5352 -11.5573 2.3047 C.2 1 noname -0.0235 31 C25 35.9842 -13.0062 -3.6369 C.3 1 noname -0.0059 32 C26 37.4261 -12.4342 1.6728 C.2 1 noname -0.0053 33 H1 28.5108 -13.4675 0.9385 H 1 noname 0.1385 34 H2 30.5667 -13.4675 -1.8093 H 1 noname 0.1398 35 H3 30.9736 -15.3673 0.4416 H 1 noname 0.0639 36 H4 30.3796 -11.2205 0.7725 H 1 noname 0.0639 37 H5 27.2737 -13.8714 -3.6541 H 1 noname 0.0674 38 H6 33.3055 -15.0793 0.8916 H 1 noname 0.0629 39 H7 32.7125 -10.9125 1.2036 H 1 noname 0.0629 40 H8 32.0465 -12.3433 -5.8999 H 1 noname 0.0643 41 H9 31.8915 -14.7082 -2.4231 H 1 noname 0.0643 42 H10 34.4174 -12.0623 -5.5949 H 1 noname 0.0626 43 H11 34.2474 -14.4072 -2.1110 H 1 noname 0.0626 44 H12 26.1547 -15.2552 -5.5249 H 1 noname 0.0240 45 H13 27.4026 -16.0742 -6.4909 H 1 noname 0.0240 46 H14 26.0327 -15.2822 -7.2929 H 1 noname 0.0240 47 H15 27.0966 -11.7713 -6.5509 H 1 noname 0.0240 48 H16 25.9726 -12.7323 -5.5639 H 1 noname 0.0240 49 H17 25.8566 -12.7713 -7.3318 H 1 noname 0.0240 50 H18 27.5326 -13.9312 -8.7108 H 1 noname 0.0240 51 H19 28.8216 -12.9403 -8.0008 H 1 noname 0.0240 52 H20 28.9466 -14.7132 -7.9778 H 1 noname 0.0240 53 H21 35.3263 -14.3922 0.0847 H 1 noname 0.0845 54 H22 34.5173 -11.0973 2.5837 H 1 noname 0.0630 55 H23 36.8831 -10.8023 2.8957 H 1 noname 0.0638 56 H24 36.3402 -13.5151 -2.7389 H 1 noname 0.0279 57 H25 36.5182 -13.4051 -4.4998 H 1 noname 0.0279 58 H26 36.2002 -11.9412 -3.5429 H 1 noname 0.0279 59 H27 38.4331 -12.3251 1.7978 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 37 1 20 11 16 2 21 11 38 1 22 12 16 1 23 12 39 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 40 1 31 18 22 2 32 18 41 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 2 37 20 27 1 38 21 28 2 39 21 42 1 40 22 28 1 41 22 43 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 29 1 52 26 53 1 53 27 30 2 54 27 54 1 55 28 31 1 56 29 32 2 57 30 32 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1