@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439945 74 80 1 SMALL USER_CHARGES @ATOM 1 S1 16.0872 -11.3694 0.7192 S.3 1 noname -0.1998 2 C1 14.3792 -11.0874 0.5953 C.2 1 noname 0.0381 3 C2 16.3331 -9.7324 0.2213 C.2 1 noname 0.0198 4 C3 13.4032 -12.0743 0.8573 C.2 1 noname 0.0011 5 C4 14.0232 -9.7804 0.2183 C.2 1 noname 0.0191 6 C5 15.1621 -8.9964 0.0013 C.2 1 noname 0.0013 7 C6 17.6000 -9.1524 0.0514 C.2 1 noname -0.0230 8 C7 13.7571 -13.4101 1.1793 C.2 1 noname 0.0090 9 C8 12.0442 -11.6962 0.7814 C.2 1 noname -0.0248 10 C9 12.6572 -9.4314 0.0934 C.2 1 noname 0.0055 11 C10 15.2551 -7.6404 -0.3785 C.2 1 noname -0.0373 12 C11 17.6910 -7.8044 -0.3404 C.2 1 noname -0.0523 13 C12 14.6351 -14.1650 0.3614 C.2 1 noname 0.0537 14 C13 13.2061 -14.0240 2.3263 C.2 1 noname -0.0200 15 C14 11.6782 -10.3923 0.4094 C.2 1 noname -0.0214 16 N1 12.2262 -8.2274 -0.3505 N.3 1 noname -0.1316 17 C15 16.5209 -7.0514 -0.5524 C.2 1 noname -0.0549 18 O1 15.1650 -13.6110 -0.7814 O.3 1 noname -0.1934 19 C16 14.9620 -15.5009 0.6964 C.2 1 noname 0.0217 20 C17 13.5270 -15.3489 2.6614 C.2 1 noname -0.0510 21 C18 12.0701 -7.9193 -1.6623 C.2 1 noname 0.1367 22 C19 16.0699 -14.2569 -1.5943 C.2 1 noname -0.0514 23 C20 15.8478 -16.2038 -0.1534 C.2 1 noname 0.0918 24 C21 14.4029 -16.0858 1.8504 C.2 1 noname -0.0099 25 O2 11.6191 -6.7873 -1.9412 O.2 1 noname -0.2709 26 C22 12.4410 -8.8293 -2.7602 C.3 1 noname 0.0728 27 N2 16.5918 -13.5519 -2.6522 N.3 1 noname -0.1049 28 C23 16.4048 -15.5838 -1.2853 C.2 1 noname 0.0683 29 O3 16.1728 -17.3887 0.0856 O.2 1 noname -0.2932 30 N3 11.6680 -10.0911 -2.6882 N.3 1 noname -0.2949 31 C24 16.2307 -12.1819 -2.8711 C.3 1 noname 0.0286 32 C25 17.5197 -14.0698 -3.6171 C.3 1 noname 0.0286 33 C26 10.3410 -9.9451 -3.3251 C.3 1 noname -0.0013 34 C27 12.4649 -11.2040 -3.2401 C.3 1 noname -0.0013 35 C28 15.6257 -12.0359 -4.2760 C.3 1 noname 0.0599 36 C29 16.9267 -13.9168 -5.0270 C.3 1 noname 0.0599 37 C30 9.3630 -10.9910 -2.7670 C.3 1 noname -0.0404 38 C31 11.8119 -12.5859 -3.0751 C.3 1 noname -0.0404 39 O4 16.5356 -12.5618 -5.2389 O.3 1 noname -0.3786 40 C32 9.3080 -12.2889 -3.5899 C.3 1 noname -0.0520 41 C33 10.6719 -12.8009 -4.0840 C.3 1 noname -0.0520 42 H1 18.4449 -9.7013 0.2134 H 1 noname 0.0637 43 H2 11.3072 -12.3772 0.9694 H 1 noname 0.0630 44 H3 14.4220 -7.0744 -0.5274 H 1 noname 0.0629 45 H4 18.6059 -7.3714 -0.4664 H 1 noname 0.0623 46 H5 12.5681 -13.5060 2.9333 H 1 noname 0.0630 47 H6 10.6882 -10.1542 0.3335 H 1 noname 0.0639 48 H7 11.9702 -7.5614 0.3055 H 1 noname 0.1371 49 H8 16.5918 -6.0724 -0.8303 H 1 noname 0.0622 50 H9 13.1240 -15.7758 3.4954 H 1 noname 0.0623 51 H10 14.6299 -17.0477 2.1055 H 1 noname 0.0631 52 H11 13.5089 -9.0292 -2.6651 H 1 noname 0.0527 53 H12 12.2740 -8.3422 -3.7231 H 1 noname 0.0527 54 H13 17.0557 -16.1137 -1.8592 H 1 noname 0.0702 55 H14 17.1297 -11.5659 -2.8111 H 1 noname 0.0459 56 H15 15.5147 -11.8019 -2.1431 H 1 noname 0.0459 57 H16 17.7736 -15.1157 -3.4720 H 1 noname 0.0459 58 H17 18.4416 -13.4878 -3.5630 H 1 noname 0.0459 59 H18 9.9330 -8.9631 -3.0820 H 1 noname 0.0430 60 H19 10.4170 -10.0241 -4.4109 H 1 noname 0.0430 61 H20 12.6809 -11.0210 -4.2940 H 1 noname 0.0430 62 H21 13.4088 -11.2380 -2.6971 H 1 noname 0.0430 63 H22 15.4387 -10.9829 -4.4859 H 1 noname 0.0580 64 H23 14.6857 -12.5848 -4.3269 H 1 noname 0.0580 65 H24 17.6726 -14.1987 -5.7689 H 1 noname 0.0580 66 H25 16.0567 -14.5687 -5.1279 H 1 noname 0.0580 67 H26 8.3610 -10.5600 -2.7550 H 1 noname 0.0279 68 H27 9.6400 -11.2270 -1.7390 H 1 noname 0.0279 69 H28 12.5768 -13.3388 -3.2650 H 1 noname 0.0279 70 H29 11.4509 -12.7128 -2.0541 H 1 noname 0.0279 71 H30 8.8479 -13.0598 -2.9719 H 1 noname 0.0267 72 H31 8.6720 -12.1258 -4.4609 H 1 noname 0.0267 73 H32 10.9229 -12.3068 -5.0229 H 1 noname 0.0267 74 H33 10.5769 -13.8688 -4.2799 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 55 1 54 31 56 1 55 32 36 1 56 32 57 1 57 32 58 1 58 33 37 1 59 33 59 1 60 33 60 1 61 34 38 1 62 34 61 1 63 34 62 1 64 35 39 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 65 1 69 36 66 1 70 37 40 1 71 37 67 1 72 37 68 1 73 38 41 1 74 38 69 1 75 38 70 1 76 40 41 1 77 40 71 1 78 40 72 1 79 41 73 1 80 41 74 1 @SUBSTRUCTURE 1 noname 1