@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440890 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 29.8608 -5.3670 0.0000 N.2 1 noname -0.2457 2 N2 29.9888 -5.8389 -1.2119 N.3 1 noname -0.0318 3 C1 29.4248 -6.1479 1.0250 C.2 1 noname 0.0480 4 C2 29.7097 -7.1029 -1.5508 C.2 1 noname 0.0381 5 C3 30.4017 -5.2359 -2.3308 C.2 1 noname 0.0090 6 C4 29.3117 -5.5849 2.3120 C.2 1 noname 0.0225 7 C5 29.1088 -7.4979 0.7360 C.2 1 noname 0.0483 8 N3 29.9427 -7.2768 -2.8597 N.2 1 noname -0.1568 9 C6 29.2517 -7.9918 -0.5738 C.2 1 noname 0.0400 10 N4 30.3627 -6.1398 -3.3277 N.2 1 noname -0.1656 11 C7 30.8247 -3.8339 -2.4528 C.3 1 noname 0.0773 12 C8 29.6097 -4.2779 2.6790 C.2 1 noname 0.0350 13 C9 28.8887 -6.1768 3.4950 C.2 1 noname -0.0466 14 C10 32.0146 -3.5568 -1.6217 C.2 1 noname -0.0492 15 N5 29.3727 -4.1218 3.9911 N.2 1 noname -0.2907 16 N6 28.9467 -5.2498 4.4661 N.3 1 noname -0.0071 17 C11 31.9086 -2.7528 -0.4677 C.2 1 noname -0.0334 18 C12 33.2685 -4.1028 -1.9687 C.2 1 noname -0.0453 19 C13 28.5976 -5.4458 5.8261 C.3 1 noname -0.0349 20 C14 33.0355 -2.5068 0.3392 C.2 1 noname 0.0059 21 C15 34.4005 -3.8577 -1.1726 C.2 1 noname -0.0146 22 C16 34.2895 -3.0637 -0.0196 C.2 1 noname 0.0274 23 C17 32.9615 -1.7227 1.5073 C.2 1 noname -0.0309 24 N7 35.3774 -2.8287 0.7574 N.2 1 noname -0.2488 25 C18 34.1094 -1.5037 2.2863 C.2 1 noname -0.0328 26 C19 35.3263 -2.0747 1.8844 C.2 1 noname -0.0065 27 H1 28.7787 -8.1248 1.4691 H 1 noname 0.0647 28 H2 29.0317 -8.9617 -0.8028 H 1 noname 0.0661 29 H3 29.9876 -3.2048 -2.1467 H 1 noname 0.0397 30 H4 31.0536 -3.6118 -3.4967 H 1 noname 0.0397 31 H5 29.9537 -3.5478 2.0541 H 1 noname 0.0863 32 H6 28.5857 -7.1448 3.6121 H 1 noname 0.0816 33 H7 31.0015 -2.3588 -0.2117 H 1 noname 0.0632 34 H8 33.3575 -4.6847 -2.8016 H 1 noname 0.0626 35 H9 28.2666 -6.4707 6.0041 H 1 noname 0.0453 36 H10 29.4646 -5.2387 6.4531 H 1 noname 0.0453 37 H11 27.7916 -4.7618 6.0931 H 1 noname 0.0453 38 H12 35.3024 -4.2587 -1.4336 H 1 noname 0.0645 39 H13 32.0734 -1.3097 1.7963 H 1 noname 0.0630 40 H14 34.0584 -0.9367 3.1323 H 1 noname 0.0638 41 H15 36.1703 -1.9266 2.4374 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 6 13 2 13 7 9 2 14 7 27 1 15 8 10 1 16 9 28 1 17 11 14 1 18 11 29 1 19 11 30 1 20 12 15 2 21 12 31 1 22 13 16 1 23 13 32 1 24 14 17 2 25 14 18 1 26 15 16 1 27 16 19 1 28 17 20 1 29 17 33 1 30 18 21 2 31 18 34 1 32 19 35 1 33 19 36 1 34 19 37 1 35 20 22 1 36 20 23 2 37 21 22 1 38 21 38 1 39 22 24 2 40 23 25 1 41 23 39 1 42 24 26 1 43 25 26 2 44 25 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1