@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440888 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 18.6946 -9.6208 -6.4066 N.1 1 noname -0.1840 2 C1 18.7445 -8.5688 -5.9496 C.1 1 noname 0.0607 3 C2 18.8015 -7.3777 -5.4305 C.2 1 noname 0.0031 4 C3 18.1084 -7.0857 -4.2365 C.2 1 noname 0.0114 5 C4 19.5564 -6.3707 -6.0585 C.2 1 noname -0.0062 6 C5 18.1544 -5.7976 -3.6484 C.2 1 noname -0.0151 7 C6 19.6134 -5.0866 -5.4954 C.2 1 noname -0.0389 8 C7 17.4463 -5.5436 -2.4334 C.2 1 noname 0.0456 9 C8 18.9203 -4.8046 -4.3074 C.2 1 noname -0.0205 10 N2 16.6613 -6.5256 -1.9023 N.2 1 noname -0.2519 11 C9 17.5052 -4.3235 -1.7093 C.2 1 noname 0.0425 12 N3 16.0022 -6.3685 -0.7863 N.3 1 noname -0.0319 13 C10 16.7912 -4.1625 -0.5083 C.2 1 noname 0.0383 14 C11 16.0292 -5.2455 -0.0633 C.2 1 noname 0.0315 15 C12 15.2082 -7.2185 -0.1243 C.2 1 noname 0.0093 16 N4 15.2661 -5.3934 1.0287 N.2 1 noname -0.1575 17 N5 14.7701 -6.5944 0.9867 N.2 1 noname -0.1656 18 C13 14.8631 -8.5885 -0.5292 C.3 1 noname 0.0773 19 C14 16.0601 -9.4404 -0.6832 C.2 1 noname -0.0492 20 C15 16.4310 -9.9204 -1.9572 C.2 1 noname -0.0334 21 C16 16.8480 -9.7814 0.4368 C.2 1 noname -0.0453 22 C17 17.5820 -10.7163 -2.1151 C.2 1 noname 0.0059 23 C18 17.9950 -10.5784 0.2898 C.2 1 noname -0.0146 24 C19 18.3679 -11.0453 -0.9820 C.2 1 noname 0.0274 25 C20 17.9859 -11.2003 -3.3741 C.2 1 noname -0.0309 26 N6 19.4799 -11.8093 -1.1340 N.2 1 noname -0.2488 27 C21 19.1439 -11.9863 -3.4920 C.2 1 noname -0.0328 28 C22 19.8859 -12.2832 -2.3390 C.2 1 noname -0.0065 29 H1 17.5654 -7.8267 -3.7864 H 1 noname 0.0643 30 H2 20.0674 -6.5586 -6.9235 H 1 noname 0.0636 31 H3 20.1604 -4.3556 -5.9514 H 1 noname 0.0623 32 H4 18.9853 -3.8585 -3.9334 H 1 noname 0.0629 33 H5 18.0712 -3.5435 -2.0393 H 1 noname 0.0647 34 H6 16.8302 -3.2904 0.0206 H 1 noname 0.0661 35 H7 14.3150 -8.5254 -1.4712 H 1 noname 0.0397 36 H8 14.2021 -9.0294 0.2177 H 1 noname 0.0397 37 H9 15.8650 -9.6753 -2.7711 H 1 noname 0.0632 38 H10 16.5870 -9.4434 1.3639 H 1 noname 0.0626 39 H11 18.5589 -10.8143 1.1069 H 1 noname 0.0645 40 H12 17.4439 -10.9812 -4.2111 H 1 noname 0.0630 41 H13 19.4409 -12.3352 -4.4040 H 1 noname 0.0638 42 H14 20.7298 -12.8542 -2.4050 H 1 noname 0.0839 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 4 29 1 7 5 7 2 8 5 30 1 9 6 8 1 10 6 9 2 11 7 9 1 12 7 31 1 13 8 10 2 14 8 11 1 15 9 32 1 16 10 12 1 17 11 13 2 18 11 33 1 19 12 14 1 20 12 15 1 21 13 14 1 22 13 34 1 23 14 16 2 24 15 17 2 25 15 18 1 26 16 17 1 27 18 19 1 28 18 35 1 29 18 36 1 30 19 20 2 31 19 21 1 32 20 22 1 33 20 37 1 34 21 23 2 35 21 38 1 36 22 24 1 37 22 25 2 38 23 24 1 39 23 39 1 40 24 26 2 41 25 27 1 42 25 40 1 43 26 28 1 44 27 28 2 45 27 41 1 46 28 42 1 @SUBSTRUCTURE 1 noname 1