@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446469 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 9.7044 -7.1853 -3.1120 O.3 1 noname -0.2812 2 C1 10.1104 -7.1832 -1.8080 C.2 1 noname -0.0232 3 C2 10.5274 -7.6772 -4.1729 C.3 1 noname 0.0423 4 C3 11.3693 -7.6502 -1.3760 C.2 1 noname -0.0311 5 C4 9.2073 -6.6772 -0.8560 C.2 1 noname -0.0311 6 C5 11.7122 -7.6141 -0.0139 C.2 1 noname -0.0467 7 C6 9.5503 -6.6412 0.5059 C.2 1 noname -0.0467 8 C7 10.7992 -7.1221 0.9420 C.2 1 noname -0.0416 9 N1 11.0802 -7.0381 2.2689 N.3 1 noname -0.0013 10 C8 11.7141 -7.9710 3.0240 C.2 1 noname 0.0266 11 N2 12.1571 -9.1589 2.5110 N.2 1 noname -0.2880 12 C9 11.9041 -7.7010 4.3950 C.2 1 noname -0.0220 13 C10 12.7880 -10.1178 3.2410 C.2 1 noname 0.0019 14 C11 12.5520 -8.6749 5.1670 C.2 1 noname 0.0284 15 C12 12.9910 -9.8668 4.6041 C.2 1 noname -0.0593 16 N3 12.8620 -8.6849 6.4720 N.3 1 noname -0.0277 17 C13 13.5839 -10.6077 5.6151 C.2 1 noname -0.0220 18 C14 13.4879 -9.8398 6.7791 C.2 1 noname -0.0901 19 C15 13.9548 -10.1867 8.0570 C.2 1 noname 0.0166 20 C16 14.6137 -11.3447 8.4521 C.2 1 noname 0.0318 21 C17 13.8548 -9.4337 9.2181 C.2 1 noname -0.0723 22 N4 14.8807 -11.2686 9.7661 N.2 1 noname -0.2974 23 N5 14.4277 -10.1367 10.2051 N.3 1 noname -0.0323 24 H1 10.7583 -8.7312 -4.0149 H 1 noname 0.0535 25 H2 11.4533 -7.1022 -4.2299 H 1 noname 0.0535 26 H3 9.9894 -7.5702 -5.1139 H 1 noname 0.0535 27 H4 12.0412 -8.0151 -2.0499 H 1 noname 0.0650 28 H5 8.2953 -6.3322 -1.1559 H 1 noname 0.0650 29 H6 12.6332 -7.9441 0.2770 H 1 noname 0.0640 30 H7 8.8813 -6.2682 1.1819 H 1 noname 0.0640 31 H8 10.7532 -6.2511 2.7330 H 1 noname 0.1357 32 H9 11.5820 -6.8269 4.8140 H 1 noname 0.0676 33 H10 13.1000 -10.9878 2.8091 H 1 noname 0.0847 34 H11 12.6659 -7.9708 7.0980 H 1 noname 0.1528 35 H12 14.0059 -11.5327 5.5231 H 1 noname 0.0650 36 H13 14.8577 -12.1286 7.8462 H 1 noname 0.0863 37 H14 13.4247 -8.5127 9.3091 H 1 noname 0.0813 38 H15 14.4937 -9.8376 11.1251 H 1 noname 0.1747 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 6 1 9 4 27 1 10 5 7 2 11 5 28 1 12 6 8 2 13 6 29 1 14 7 8 1 15 7 30 1 16 8 9 1 17 9 10 1 18 9 31 1 19 10 11 2 20 10 12 1 21 11 13 1 22 12 14 2 23 12 32 1 24 13 15 2 25 13 33 1 26 14 16 1 27 14 15 1 28 15 17 1 29 16 18 1 30 16 34 1 31 17 18 2 32 17 35 1 33 18 19 1 34 19 20 1 35 19 21 2 36 20 22 2 37 20 36 1 38 21 23 1 39 21 37 1 40 22 23 1 41 23 38 1 @SUBSTRUCTURE 1 noname 1