@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445145 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 23.2440 -4.3692 1.3361 S.3 1 noname -0.1313 2 C1 21.5369 -4.4552 1.6291 C.2 1 noname 0.1164 3 C2 23.1109 -5.9642 0.6812 C.2 1 noname 0.0981 4 N1 20.9549 -5.6021 1.2502 N.2 1 noname -0.1714 5 N2 20.7939 -3.4811 2.1952 N.3 1 noname -0.0936 6 C3 21.8179 -6.4752 0.7112 C.2 1 noname 0.0847 7 C4 21.2638 -2.2891 2.6213 C.2 1 noname 0.1372 8 C5 21.4288 -7.7452 0.2503 C.2 1 noname 0.1221 9 O1 22.4678 -1.9600 2.5273 O.2 1 noname -0.2752 10 C6 20.3208 -1.3440 3.2193 C.3 1 noname 0.0099 11 O2 22.2898 -8.5141 -0.2366 O.2 1 noname -0.2647 12 N3 20.1158 -8.0791 0.3593 N.3 1 noname -0.1279 13 C7 19.4657 -9.2281 0.0164 C.2 1 noname -0.0116 14 C8 18.0726 -9.2500 0.2564 C.2 1 noname 0.0238 15 C9 20.0756 -10.3720 -0.5445 C.2 1 noname -0.0055 16 N4 17.4295 -8.1789 0.7915 N.3 1 noname -0.1180 17 C10 17.3356 -10.4030 -0.0674 C.2 1 noname -0.0053 18 C11 19.2936 -11.4970 -0.8484 C.2 1 noname -0.0290 19 C12 17.2765 -8.0408 2.2026 C.3 1 noname 0.0032 20 C13 16.8935 -7.1518 -0.0414 C.3 1 noname 0.0032 21 N5 17.9615 -11.4779 -0.6034 N.2 1 noname -0.2592 22 C14 17.9014 -6.7148 2.6656 C.3 1 noname -0.0400 23 C15 17.5064 -5.7968 0.3466 C.3 1 noname -0.0400 24 C16 17.3313 -5.5407 1.8527 C.3 1 noname -0.0508 25 H1 23.9109 -6.4782 0.3102 H 1 noname 0.0765 26 H2 19.8468 -3.6541 2.3063 H 1 noname 0.1394 27 H3 20.8417 -0.4299 3.5114 H 1 noname 0.0324 28 H4 19.5437 -1.0970 2.4964 H 1 noname 0.0324 29 H5 19.8657 -1.7930 4.1024 H 1 noname 0.0324 30 H6 19.5527 -7.3890 0.7443 H 1 noname 0.1375 31 H7 21.0746 -10.4040 -0.7335 H 1 noname 0.0656 32 H8 16.3295 -10.4329 0.0996 H 1 noname 0.0856 33 H9 19.7265 -12.3280 -1.2514 H 1 noname 0.0839 34 H10 16.2134 -8.0358 2.4456 H 1 noname 0.0434 35 H11 17.7524 -8.8618 2.7446 H 1 noname 0.0434 36 H12 15.8124 -7.1068 0.1026 H 1 noname 0.0434 37 H13 17.0944 -7.3398 -1.0983 H 1 noname 0.0434 38 H14 18.9824 -6.7588 2.5327 H 1 noname 0.0280 39 H15 17.6834 -6.5617 3.7227 H 1 noname 0.0280 40 H16 18.5674 -5.7937 0.0976 H 1 noname 0.0280 41 H17 17.0124 -5.0027 -0.2143 H 1 noname 0.0280 42 H18 16.2693 -5.4306 2.0777 H 1 noname 0.0267 43 H19 17.8503 -4.6226 2.1277 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 25 1 7 4 6 1 8 5 7 1 9 5 26 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 11 2 14 8 12 1 15 10 27 1 16 10 28 1 17 10 29 1 18 12 13 1 19 12 30 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 31 1 26 16 19 1 27 16 20 1 28 17 21 2 29 17 32 1 30 18 21 1 31 18 33 1 32 19 22 1 33 19 34 1 34 19 35 1 35 20 23 1 36 20 36 1 37 20 37 1 38 22 24 1 39 22 38 1 40 22 39 1 41 23 24 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1