@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439940 89 95 1 SMALL USER_CHARGES @ATOM 1 S1 9.2703 -6.1136 0.8974 S.3 1 noname -0.1998 2 C1 7.5362 -6.0956 0.8415 C.2 1 noname 0.0381 3 C2 9.2382 -4.4145 0.5775 C.2 1 noname 0.0198 4 C3 6.7371 -7.2415 1.0496 C.2 1 noname 0.0011 5 C4 6.9672 -4.8425 0.5536 C.2 1 noname 0.0191 6 C5 7.9591 -3.8655 0.4125 C.2 1 noname 0.0013 7 C6 10.3901 -3.6165 0.4855 C.2 1 noname -0.0230 8 C7 7.3101 -8.4955 1.3846 C.2 1 noname 0.0090 9 C8 5.3371 -7.1035 0.9286 C.2 1 noname -0.0248 10 C9 5.5621 -4.7105 0.4566 C.2 1 noname 0.0055 11 C10 7.8261 -2.4845 0.1506 C.2 1 noname -0.0373 12 C11 10.2541 -2.2414 0.2246 C.2 1 noname -0.0523 13 C12 8.1830 -8.6345 2.4917 C.2 1 noname 0.0537 14 C13 6.9990 -9.6415 0.6197 C.2 1 noname -0.0200 15 C14 4.7591 -5.8564 0.6346 C.2 1 noname -0.0214 16 N1 4.9841 -3.5234 0.1526 N.3 1 noname -0.1316 17 C15 8.9760 -1.6784 0.0577 C.2 1 noname -0.0549 18 O1 8.4680 -7.5454 3.2807 O.3 1 noname -0.1934 19 C16 8.7500 -9.8894 2.8127 C.2 1 noname 0.0217 20 C17 7.5570 -10.8904 0.9367 C.2 1 noname -0.0510 21 C18 4.0430 -2.8994 0.9007 C.2 1 noname 0.1367 22 C19 9.3230 -7.5853 4.3578 C.2 1 noname -0.0514 23 C20 9.6209 -9.9603 3.9258 C.2 1 noname 0.0918 24 C21 8.4309 -11.0163 2.0268 C.2 1 noname -0.0099 25 O2 3.6020 -3.3853 1.9678 O.2 1 noname -0.2709 26 C22 3.5290 -1.6033 0.4448 C.3 1 noname 0.0729 27 N2 9.5449 -6.4083 5.0299 N.3 1 noname -0.1049 28 C23 9.9089 -8.8163 4.6909 C.2 1 noname 0.0683 29 O3 10.1608 -11.0403 4.2568 O.2 1 noname -0.2932 30 N3 2.8819 -1.7013 -0.8831 N.3 1 noname -0.2923 31 C24 8.9079 -5.1923 4.6139 C.3 1 noname 0.0286 32 C25 10.4118 -6.2502 6.1619 C.3 1 noname 0.0286 33 C26 2.5959 -0.3402 -1.3840 C.3 1 noname 0.0116 34 C27 1.6189 -2.4692 -0.8070 C.3 1 noname 0.0116 35 C28 9.9848 -4.1552 4.2660 C.3 1 noname 0.0599 36 C29 11.4878 -5.2032 5.8340 C.3 1 noname 0.0599 37 C30 1.9159 -0.4031 -2.7590 C.3 1 noname 0.0116 38 C31 0.9498 -2.5312 -2.1860 C.3 1 noname 0.0116 39 O4 10.8678 -4.0022 5.3760 O.3 1 noname -0.3786 40 N4 0.6548 -1.1661 -2.6589 N.3 1 noname -0.2935 41 C32 -0.0432 -1.2250 -3.9599 C.3 1 noname 0.0586 42 C33 -0.6082 0.0529 -4.3078 C.2 1 noname 0.1527 43 O5 -0.2973 0.5850 -5.3627 O.2 1 noname -0.2891 44 C34 -1.5233 0.7130 -3.4157 C.3 1 noname 0.0562 45 N5 -2.6933 -0.1468 -3.1787 N.3 1 noname -0.3077 46 C35 -3.6884 0.4981 -2.3076 C.3 1 noname 0.0016 47 C36 -4.9764 -0.3327 -2.3656 C.3 1 noname -0.0500 48 C37 -3.1934 0.5731 -0.8536 C.3 1 noname -0.0500 49 H1 11.3141 -4.0304 0.6085 H 1 noname 0.0637 50 H2 4.7251 -7.9094 1.0667 H 1 noname 0.0630 51 H3 6.9110 -2.0534 0.0316 H 1 noname 0.0629 52 H4 11.0840 -1.6524 0.1566 H 1 noname 0.0623 53 H5 6.3690 -9.5734 -0.1812 H 1 noname 0.0630 54 H6 3.7440 -5.7843 0.5547 H 1 noname 0.0639 55 H7 5.3000 -3.0604 -0.6382 H 1 noname 0.1371 56 H8 8.8820 -0.6794 -0.1322 H 1 noname 0.0622 57 H9 7.3269 -11.7093 0.3717 H 1 noname 0.0623 58 H10 8.8309 -11.9303 2.2468 H 1 noname 0.0631 59 H11 4.3739 -0.9163 0.3858 H 1 noname 0.0527 60 H12 2.8170 -1.2123 1.1758 H 1 noname 0.0527 61 H13 10.5439 -8.9042 5.4809 H 1 noname 0.0702 62 H14 8.2578 -5.3172 3.7460 H 1 noname 0.0459 63 H15 8.3038 -4.8093 5.4370 H 1 noname 0.0459 64 H16 10.9118 -7.1662 6.4679 H 1 noname 0.0459 65 H17 9.8218 -5.8912 7.0070 H 1 noname 0.0459 66 H18 3.5289 0.2158 -1.4840 H 1 noname 0.0444 67 H19 1.9419 0.1877 -0.6870 H 1 noname 0.0444 68 H20 0.9338 -2.0002 -0.0980 H 1 noname 0.0444 69 H21 1.8218 -3.4902 -0.4810 H 1 noname 0.0444 70 H22 10.5478 -4.4932 3.3940 H 1 noname 0.0580 71 H23 9.5138 -3.1982 4.0400 H 1 noname 0.0580 72 H24 12.0728 -4.9891 6.7290 H 1 noname 0.0580 73 H25 12.1497 -5.5911 5.0580 H 1 noname 0.0580 74 H26 1.7088 0.6148 -3.0899 H 1 noname 0.0444 75 H27 2.5908 -0.8781 -3.4739 H 1 noname 0.0444 76 H28 1.6108 -3.0431 -2.8880 H 1 noname 0.0444 77 H29 0.0208 -3.0972 -2.0949 H 1 noname 0.0444 78 H30 0.6447 -1.5570 -4.7398 H 1 noname 0.0512 79 H31 -0.8642 -1.9420 -3.8968 H 1 noname 0.0512 80 H32 -1.0063 0.9130 -2.4777 H 1 noname 0.0510 81 H33 -1.8454 1.6600 -3.8537 H 1 noname 0.0510 82 H34 -3.1414 -0.2758 -4.0886 H 1 noname 0.1229 83 H35 -3.9064 1.5041 -2.6686 H 1 noname 0.0459 84 H36 -5.7435 0.1312 -1.7445 H 1 noname 0.0246 85 H37 -5.3345 -0.3827 -3.3945 H 1 noname 0.0246 86 H38 -4.7825 -1.3427 -2.0025 H 1 noname 0.0246 87 H39 -3.9975 0.9342 -0.2115 H 1 noname 0.0246 88 H40 -2.8815 -0.4157 -0.5175 H 1 noname 0.0246 89 H41 -2.3525 1.2612 -0.7795 H 1 noname 0.0246 @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 49 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 50 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 51 1 22 12 17 1 23 12 52 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 53 1 28 15 54 1 29 16 21 1 30 16 55 1 31 17 56 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 57 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 58 1 44 26 30 1 45 26 59 1 46 26 60 1 47 27 31 1 48 27 32 1 49 28 61 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 62 1 54 31 63 1 55 32 36 1 56 32 64 1 57 32 65 1 58 33 37 1 59 33 66 1 60 33 67 1 61 34 38 1 62 34 68 1 63 34 69 1 64 35 39 1 65 35 70 1 66 35 71 1 67 36 39 1 68 36 72 1 69 36 73 1 70 37 40 1 71 37 74 1 72 37 75 1 73 38 40 1 74 38 76 1 75 38 77 1 76 40 41 1 77 41 42 1 78 41 78 1 79 41 79 1 80 42 43 2 81 42 44 1 82 44 45 1 83 44 80 1 84 44 81 1 85 45 46 1 86 45 82 1 87 46 47 1 88 46 48 1 89 46 83 1 90 47 84 1 91 47 85 1 92 47 86 1 93 48 87 1 94 48 88 1 95 48 89 1 @SUBSTRUCTURE 1 noname 1