@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439886 82 89 1 SMALL USER_CHARGES @ATOM 1 S1 10.1193 -2.8585 7.2465 S.3 1 noname -0.1999 2 C1 10.3782 -3.5505 5.6766 C.2 1 noname 0.0381 3 C2 8.4203 -2.9315 6.9356 C.2 1 noname 0.0197 4 C3 11.6581 -3.8104 5.1387 C.2 1 noname 0.0010 5 C4 9.2042 -3.8594 4.9677 C.2 1 noname 0.0190 6 C5 8.0692 -3.4854 5.6967 C.2 1 noname 0.0012 7 C6 7.4412 -2.4794 7.8346 C.2 1 noname -0.0230 8 C7 12.8461 -3.4653 5.8347 C.2 1 noname 0.0090 9 C8 11.7291 -4.4253 3.8687 C.2 1 noname -0.0248 10 C9 9.2851 -4.4753 3.6957 C.2 1 noname 0.0055 11 C10 6.7052 -3.5933 5.3497 C.2 1 noname -0.0374 12 C11 6.0842 -2.5794 7.4807 C.2 1 noname -0.0524 13 C12 13.0670 -2.1513 6.3177 C.2 1 noname 0.0537 14 C13 13.8470 -4.4403 6.0468 C.2 1 noname -0.0200 15 C14 10.5610 -4.7482 3.1588 C.2 1 noname -0.0215 16 N1 8.1661 -4.7702 2.9898 N.3 1 noname -0.1347 17 C15 5.7182 -3.1353 6.2418 C.2 1 noname -0.0550 18 O1 12.1340 -1.1673 6.0888 O.3 1 noname -0.1934 19 C16 14.2529 -1.8282 7.0188 C.2 1 noname 0.0217 20 C17 15.0270 -4.1232 6.7368 C.2 1 noname -0.0510 21 C18 7.8690 -5.9692 2.4308 C.2 1 noname 0.1298 22 C19 12.2399 0.1157 6.5788 C.2 1 noname -0.0514 23 C20 14.4069 -0.5042 7.4929 C.2 1 noname 0.0918 24 C21 15.2299 -2.8232 7.2249 C.2 1 noname -0.0099 25 O2 8.6480 -6.9481 2.4929 O.2 1 noname -0.2757 26 C22 6.5690 -6.1401 1.7709 C.3 1 noname 0.0343 27 N2 11.1928 0.9727 6.3399 N.3 1 noname -0.1049 28 C23 13.4018 0.4577 7.2879 C.2 1 noname 0.0683 29 O3 15.4338 -0.1561 8.1179 O.2 1 noname -0.2932 30 C24 6.3890 -5.1931 0.5699 C.3 1 noname 0.0066 31 C25 11.1078 2.3288 6.8039 C.3 1 noname 0.0286 32 C26 10.0458 0.5418 5.5949 C.3 1 noname 0.0286 33 N3 6.4809 -3.7660 0.9470 N.3 1 noname -0.3002 34 C27 9.8507 2.4868 7.6760 C.3 1 noname 0.0599 35 C28 8.7928 0.6909 6.4700 C.3 1 noname 0.0599 36 C29 5.2758 -3.3100 1.6710 C.3 1 noname 0.0115 37 C30 6.6649 -2.9350 -0.2589 C.3 1 noname 0.0115 38 O4 8.7087 2.0309 6.9530 O.3 1 noname -0.3786 39 C31 5.4308 -1.8320 2.0631 C.3 1 noname 0.0173 40 C32 6.8068 -1.4579 0.1381 C.3 1 noname 0.0173 41 N4 5.6507 -1.0499 0.8811 N.3 1 noname -0.0978 42 C33 4.8007 -0.0249 0.5232 C.2 1 noname 0.0240 43 N5 3.7386 0.2581 1.3272 N.2 1 noname -0.2668 44 C34 4.9536 0.7641 -0.6396 C.2 1 noname -0.0352 45 C35 2.8306 1.2371 1.0913 C.2 1 noname -0.0083 46 C36 4.0336 1.7861 -0.9226 C.2 1 noname -0.0460 47 C37 2.9605 2.0321 -0.0546 C.2 1 noname -0.0604 48 H1 7.7111 -2.0774 8.7336 H 1 noname 0.0637 49 H2 12.6350 -4.6303 3.4448 H 1 noname 0.0630 50 H3 6.4151 -3.9963 4.4628 H 1 noname 0.0629 51 H4 5.3632 -2.2483 8.1227 H 1 noname 0.0623 52 H5 13.7179 -5.3952 5.7068 H 1 noname 0.0630 53 H6 10.6420 -5.1832 2.2379 H 1 noname 0.0639 54 H7 7.4940 -4.0762 2.9168 H 1 noname 0.1371 55 H8 4.7321 -3.2092 5.9878 H 1 noname 0.0622 56 H9 15.7379 -4.8391 6.8859 H 1 noname 0.0623 57 H10 16.0908 -2.6071 7.7289 H 1 noname 0.0631 58 H11 6.4870 -7.1671 1.4109 H 1 noname 0.0374 59 H12 5.7759 -5.9731 2.4989 H 1 noname 0.0374 60 H13 13.5378 1.3938 7.6609 H 1 noname 0.0702 61 H14 7.1679 -5.4280 -0.1589 H 1 noname 0.0435 62 H15 5.4209 -5.3900 0.1070 H 1 noname 0.0435 63 H16 11.0168 2.9898 5.9410 H 1 noname 0.0459 64 H17 11.9657 2.6528 7.3860 H 1 noname 0.0459 65 H18 10.1108 -0.4930 5.2590 H 1 noname 0.0459 66 H19 9.9378 1.1768 4.7150 H 1 noname 0.0459 67 H20 9.7177 3.5368 7.9380 H 1 noname 0.0580 68 H21 9.9637 1.9019 8.5890 H 1 noname 0.0580 69 H22 8.8587 0.0059 7.3150 H 1 noname 0.0580 70 H23 7.9038 0.4559 5.8840 H 1 noname 0.0580 71 H24 4.3918 -3.4250 1.0421 H 1 noname 0.0444 72 H25 5.1388 -3.8940 2.5791 H 1 noname 0.0444 73 H26 5.8118 -3.0490 -0.9308 H 1 noname 0.0444 74 H27 7.5718 -3.2419 -0.7808 H 1 noname 0.0444 75 H28 6.2937 -1.7309 2.7231 H 1 noname 0.0448 76 H29 4.5427 -1.5329 2.6201 H 1 noname 0.0448 77 H30 6.9778 -0.8819 -0.7667 H 1 noname 0.0448 78 H31 7.6887 -1.3509 0.7721 H 1 noname 0.0448 79 H32 5.7216 0.6131 -1.2896 H 1 noname 0.0656 80 H33 2.0615 1.3932 1.7433 H 1 noname 0.0839 81 H34 4.1465 2.3541 -1.7625 H 1 noname 0.0624 82 H35 2.2885 2.7732 -0.2535 H 1 noname 0.0638 @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 48 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 49 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 50 1 22 12 17 1 23 12 51 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 52 1 28 15 53 1 29 16 21 1 30 16 54 1 31 17 55 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 56 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 57 1 44 26 30 1 45 26 58 1 46 26 59 1 47 27 31 1 48 27 32 1 49 28 60 1 50 30 33 1 51 30 61 1 52 30 62 1 53 31 34 1 54 31 63 1 55 31 64 1 56 32 35 1 57 32 65 1 58 32 66 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 67 1 63 34 68 1 64 35 38 1 65 35 69 1 66 35 70 1 67 36 39 1 68 36 71 1 69 36 72 1 70 37 40 1 71 37 73 1 72 37 74 1 73 39 41 1 74 39 75 1 75 39 76 1 76 40 41 1 77 40 77 1 78 40 78 1 79 41 42 1 80 42 43 2 81 42 44 1 82 43 45 1 83 44 46 2 84 44 79 1 85 45 47 2 86 45 80 1 87 46 47 1 88 46 81 1 89 47 82 1 @SUBSTRUCTURE 1 noname 1