@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443638 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 20.9226 -14.7112 -5.3561 O.2 1 noname -0.2784 2 C1 19.8456 -14.0762 -5.3891 C.2 1 noname 0.0792 3 N1 19.4875 -13.2122 -6.3330 N.3 1 noname 0.0517 4 C2 18.8205 -14.1242 -4.4861 C.2 1 noname 0.0759 5 C3 18.2715 -12.7581 -6.0049 C.2 1 noname -0.0547 6 N2 17.8935 -13.3241 -4.8880 N.2 1 noname -0.2007 7 C4 18.8045 -14.8581 -3.3630 C.2 1 noname 0.0207 8 N3 17.5155 -11.8511 -6.6639 N.3 1 noname -0.0077 9 C5 17.7615 -14.8780 -2.4580 C.2 1 noname -0.0420 10 C6 17.8555 -11.2041 -7.8058 C.2 1 noname -0.0405 11 C7 18.0464 -14.7660 -1.0770 C.2 1 noname -0.0022 12 C8 16.4175 -15.0350 -2.8800 C.2 1 noname -0.0438 13 C9 17.4764 -9.8541 -7.9247 C.2 1 noname -0.0455 14 C10 18.5214 -11.8241 -8.8857 C.2 1 noname -0.0455 15 C11 16.9854 -14.7949 -0.1590 C.2 1 noname 0.0346 16 C12 15.3645 -15.0629 -1.9450 C.2 1 noname -0.0141 17 C13 17.7734 -9.1271 -9.0886 C.2 1 noname -0.0303 18 C14 18.8204 -11.0960 -10.0486 C.2 1 noname -0.0303 19 O2 17.0333 -14.6979 1.1809 O.3 1 noname -0.2448 20 C15 15.6744 -14.9399 -0.5829 C.2 1 noname 0.0351 21 C16 18.4513 -9.7440 -10.1605 C.2 1 noname -0.0220 22 C17 15.6734 -14.7899 1.6329 C.3 1 noname 0.1587 23 O3 14.8404 -14.9428 0.4720 O.3 1 noname -0.2450 24 O4 18.7733 -9.1060 -11.3224 O.3 1 noname -0.2771 25 C18 18.3823 -7.7570 -11.5994 C.3 1 noname 0.0768 26 C19 18.8302 -7.4029 -13.0203 C.3 1 noname 0.0707 27 O5 18.2271 -8.3249 -13.9222 O.3 1 noname -0.3765 28 C20 18.6381 -8.2788 -15.2831 C.3 1 noname 0.0702 29 C21 18.0170 -9.4628 -16.0361 C.3 1 noname 0.0702 30 O6 18.6460 -10.7027 -15.7040 O.3 1 noname -0.3765 31 C22 18.5819 -11.1616 -14.3540 C.3 1 noname 0.0702 32 C23 19.0819 -12.6065 -14.2850 C.3 1 noname 0.0702 33 O7 19.0498 -13.0475 -12.9310 O.3 1 noname -0.3776 34 C24 19.4888 -14.3794 -12.6819 C.3 1 noname 0.0591 35 C25 19.4317 -14.6563 -11.1759 C.3 1 noname 0.0160 36 N4 19.8267 -16.0382 -10.9039 N.3 1 noname -0.3282 37 H1 20.0105 -12.9572 -7.1079 H 1 noname 0.1401 38 H2 19.6054 -15.4070 -3.1520 H 1 noname 0.0653 39 H3 16.6765 -11.6011 -6.2468 H 1 noname 0.1367 40 H4 19.0054 -14.6609 -0.7450 H 1 noname 0.0657 41 H5 16.2005 -15.1319 -3.8729 H 1 noname 0.0629 42 H6 16.9824 -9.3931 -7.1587 H 1 noname 0.0640 43 H7 18.7824 -12.8090 -8.8326 H 1 noname 0.0640 44 H8 14.3974 -15.1729 -2.2499 H 1 noname 0.0651 45 H9 17.4934 -8.1480 -9.1516 H 1 noname 0.0650 46 H10 19.3053 -11.5540 -10.8215 H 1 noname 0.0650 47 H11 15.5583 -15.6548 2.2880 H 1 noname 0.0892 48 H12 15.3963 -13.8829 2.1719 H 1 noname 0.0892 49 H13 18.8552 -7.0749 -10.8914 H 1 noname 0.0596 50 H14 17.2972 -7.6569 -11.5363 H 1 noname 0.0596 51 H15 18.5201 -6.3869 -13.2643 H 1 noname 0.0590 52 H16 19.9161 -7.4779 -13.0813 H 1 noname 0.0590 53 H17 18.2970 -7.3438 -15.7311 H 1 noname 0.0590 54 H18 19.7250 -8.3398 -15.3521 H 1 noname 0.0590 55 H19 16.9520 -9.5187 -15.8111 H 1 noname 0.0590 56 H20 18.1389 -9.2967 -17.1070 H 1 noname 0.0590 57 H21 17.5519 -11.1206 -13.9940 H 1 noname 0.0590 58 H22 19.2128 -10.5396 -13.7180 H 1 noname 0.0590 59 H23 20.1038 -12.6525 -14.6629 H 1 noname 0.0590 60 H24 18.4388 -13.2395 -14.8979 H 1 noname 0.0590 61 H25 18.8397 -15.0813 -13.2079 H 1 noname 0.0579 62 H26 20.5147 -14.5003 -13.0329 H 1 noname 0.0579 63 H27 20.1127 -13.9793 -10.6589 H 1 noname 0.0449 64 H28 18.4167 -14.4913 -10.8149 H 1 noname 0.0449 65 H29 19.7556 -16.1742 -9.8929 H 1 noname 0.1185 66 H30 19.1196 -16.6402 -11.3328 H 1 noname 0.1185 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 1 7 4 7 2 8 5 8 1 9 5 6 2 10 7 9 1 11 7 38 1 12 8 10 1 13 8 39 1 14 9 11 2 15 9 12 1 16 10 13 2 17 10 14 1 18 11 15 1 19 11 40 1 20 12 16 2 21 12 41 1 22 13 17 1 23 13 42 1 24 14 18 2 25 14 43 1 26 15 19 1 27 15 20 2 28 16 20 1 29 16 44 1 30 17 21 2 31 17 45 1 32 18 21 1 33 18 46 1 34 19 22 1 35 20 23 1 36 21 24 1 37 22 23 1 38 22 47 1 39 22 48 1 40 24 25 1 41 25 26 1 42 25 49 1 43 25 50 1 44 26 27 1 45 26 51 1 46 26 52 1 47 27 28 1 48 28 29 1 49 28 53 1 50 28 54 1 51 29 30 1 52 29 55 1 53 29 56 1 54 30 31 1 55 31 32 1 56 31 57 1 57 31 58 1 58 32 33 1 59 32 59 1 60 32 60 1 61 33 34 1 62 34 35 1 63 34 61 1 64 34 62 1 65 35 36 1 66 35 63 1 67 35 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1