@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442679 37 40 1 SMALL USER_CHARGES @ATOM 1 S1 31.9781 -18.2390 -5.1624 S.3 1 noname -0.2154 2 C1 31.2811 -19.3528 -4.0334 C.2 1 noname 0.0225 3 C2 33.0080 -19.5269 -5.7013 C.2 1 noname 0.0165 4 C3 31.8220 -20.6377 -4.0824 C.2 1 noname -0.0090 5 C4 30.2591 -19.0528 -3.1224 C.2 1 noname -0.0159 6 C5 32.8169 -20.7368 -5.0443 C.2 1 noname -0.0141 7 C6 31.3570 -21.6506 -3.2264 C.2 1 noname -0.0151 8 C7 29.7871 -20.0617 -2.2624 C.2 1 noname -0.0243 9 C8 30.3200 -21.3766 -2.2974 C.2 1 noname -0.0285 10 C9 29.8380 -22.3965 -1.4284 C.2 1 noname 0.0582 11 C10 28.6991 -22.4145 -0.6264 C.2 1 noname 0.0146 12 C11 30.4069 -23.6464 -1.1764 C.2 1 noname 0.0437 13 N1 27.7261 -21.4905 -0.4464 N.2 1 noname -0.2395 14 N2 28.6490 -23.5943 0.0225 N.3 1 noname -0.0882 15 N3 29.6599 -24.3363 -0.2944 N.2 1 noname -0.3036 16 C12 26.6911 -21.7394 0.3985 C.2 1 noname 0.0624 17 C13 27.6450 -23.9033 0.8785 C.2 1 noname -0.0462 18 N4 25.7221 -20.8195 0.5815 N.3 1 noname -0.1010 19 C14 26.6221 -22.9633 1.0905 C.2 1 noname -0.0224 20 C15 25.7111 -19.5675 -0.0873 C.3 1 noname 0.0137 21 C16 24.4941 -18.7455 0.3556 C.3 1 noname 0.0054 22 N5 23.2541 -19.4754 0.0807 N.3 1 noname -0.3291 23 H1 33.6989 -19.4038 -6.4413 H 1 noname 0.0739 24 H2 29.8641 -18.1128 -3.0824 H 1 noname 0.0637 25 H3 33.3439 -21.5867 -5.2463 H 1 noname 0.0637 26 H4 31.7699 -22.5816 -3.2904 H 1 noname 0.0635 27 H5 29.0501 -19.8147 -1.6024 H 1 noname 0.0629 28 H6 31.2708 -23.9973 -1.5903 H 1 noname 0.0864 29 H7 27.6290 -24.8032 1.3595 H 1 noname 0.0815 30 H8 24.9921 -21.0214 1.1885 H 1 noname 0.1296 31 H9 25.8521 -23.1673 1.7285 H 1 noname 0.0670 32 H10 26.6190 -19.0115 0.1536 H 1 noname 0.0445 33 H11 25.6650 -19.7255 -1.1662 H 1 noname 0.0445 34 H12 24.5620 -18.5405 1.4246 H 1 noname 0.0438 35 H13 24.4820 -17.8005 -0.1882 H 1 noname 0.0438 36 H14 22.4821 -18.8494 0.3197 H 1 noname 0.1184 37 H15 23.2151 -19.6233 -0.9292 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 23 1 7 4 7 1 8 4 6 1 9 5 8 2 10 5 24 1 11 6 25 1 12 7 9 2 13 7 26 1 14 8 9 1 15 8 27 1 16 9 10 1 17 10 11 2 18 10 12 1 19 11 13 1 20 11 14 1 21 12 15 2 22 12 28 1 23 13 16 2 24 14 17 1 25 14 15 1 26 16 18 1 27 16 19 1 28 17 19 2 29 17 29 1 30 18 20 1 31 18 30 1 32 19 31 1 33 20 21 1 34 20 32 1 35 20 33 1 36 21 22 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 @SUBSTRUCTURE 1 noname 1