@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439931 73 79 1 SMALL USER_CHARGES @ATOM 1 S1 4.7816 -6.7710 -1.8025 S.3 1 noname -0.2063 2 C1 4.5536 -5.3579 -0.8205 C.2 1 noname 0.0405 3 C2 3.1345 -6.6200 -2.3075 C.2 1 noname 0.0149 4 C3 5.5516 -4.8029 0.0115 C.2 1 noname -0.0023 5 C4 3.2795 -4.7749 -0.9254 C.2 1 noname 0.0283 6 C5 2.4535 -5.5169 -1.7755 C.2 1 noname 0.0034 7 C6 2.4945 -7.5170 -3.1785 C.2 1 noname -0.0247 8 C7 6.8335 -5.3988 0.1436 C.2 1 noname 0.0090 9 C8 5.2355 -3.6218 0.7206 C.2 1 noname -0.0199 10 C9 2.9724 -3.5938 -0.2133 C.2 1 noname 0.0292 11 C10 1.1024 -5.2999 -2.1204 C.2 1 noname -0.0416 12 C11 1.1464 -7.3009 -3.5185 C.2 1 noname -0.0574 13 C12 6.9855 -6.7678 0.4797 C.2 1 noname 0.0535 14 C13 7.9955 -4.6167 -0.0422 C.2 1 noname -0.0202 15 C14 3.9674 -3.0267 0.6107 C.2 1 noname -0.0078 16 O1 1.7413 -3.0277 -0.3603 O.3 1 noname -0.2690 17 C15 0.4533 -6.1949 -2.9904 C.2 1 noname -0.0565 18 O2 5.8774 -7.5457 0.7197 O.3 1 noname -0.1934 19 C16 8.2735 -7.3437 0.5987 C.2 1 noname 0.0217 20 C17 9.2745 -5.1827 0.0817 C.2 1 noname -0.0510 21 C18 1.1893 -2.0776 0.5547 C.3 1 noname 0.0661 22 C19 5.9363 -8.8867 1.0228 C.2 1 noname -0.0514 23 C20 8.3605 -8.7177 0.9268 C.2 1 noname 0.0918 24 C21 9.4145 -6.5426 0.3968 C.2 1 noname -0.0101 25 C22 -0.2557 -1.7766 0.1257 C.3 1 noname 0.0224 26 N1 4.7442 -9.5487 1.1948 N.3 1 noname -0.1049 27 C23 7.2003 -9.4847 1.1328 C.2 1 noname 0.0683 28 O3 9.4695 -9.2877 1.0369 O.2 1 noname -0.2932 29 N2 -0.9828 -3.0095 -0.2402 N.3 1 noname -0.2984 30 C24 4.6092 -10.9436 1.5049 C.3 1 noname 0.0286 31 C25 3.4941 -8.8596 1.0539 C.3 1 noname 0.0286 32 C26 -2.2799 -2.6734 -0.8571 C.3 1 noname 0.0112 33 C27 -1.1999 -3.8885 0.9258 C.3 1 noname 0.0112 34 C28 3.7711 -11.6266 0.4119 C.3 1 noname 0.0599 35 C29 2.6720 -9.5346 -0.0540 C.3 1 noname 0.0599 36 C30 -2.9890 -3.9594 -1.3051 C.3 1 noname 0.0108 37 C31 -1.9129 -5.1735 0.4799 C.3 1 noname 0.0108 38 O4 2.5420 -10.9245 0.2379 O.3 1 noname -0.3786 39 N3 -3.2071 -4.8444 -0.1460 N.3 1 noname -0.3037 40 C32 -3.8791 -6.0814 -0.5820 C.3 1 noname -0.0132 41 H1 3.0004 -8.3170 -3.5575 H 1 noname 0.0637 42 H2 5.9295 -3.1867 1.3327 H 1 noname 0.0630 43 H3 0.5824 -4.5088 -1.7463 H 1 noname 0.0629 44 H4 0.6703 -7.9469 -4.1484 H 1 noname 0.0623 45 H5 7.9185 -3.6256 -0.2792 H 1 noname 0.0630 46 H6 3.7723 -2.1737 1.1338 H 1 noname 0.0650 47 H7 -0.5246 -6.0418 -3.2394 H 1 noname 0.0622 48 H8 10.1035 -4.6047 -0.0581 H 1 noname 0.0623 49 H9 1.1912 -2.4846 1.5668 H 1 noname 0.0585 50 H10 1.7652 -1.1515 0.5377 H 1 noname 0.0585 51 H11 10.3505 -6.9426 0.4828 H 1 noname 0.0631 52 H12 -0.7738 -1.2525 0.9307 H 1 noname 0.0454 53 H13 -0.2118 -1.1225 -0.7462 H 1 noname 0.0454 54 H14 7.3033 -10.4717 1.3599 H 1 noname 0.0702 55 H15 5.5542 -11.4736 1.5850 H 1 noname 0.0459 56 H16 4.0861 -11.0416 2.4570 H 1 noname 0.0459 57 H17 3.6051 -7.8045 0.8029 H 1 noname 0.0459 58 H18 2.9431 -8.9285 1.9930 H 1 noname 0.0459 59 H19 -2.1160 -2.0434 -1.7331 H 1 noname 0.0443 60 H20 -2.9110 -2.1384 -0.1461 H 1 noname 0.0443 61 H21 -1.8059 -3.3794 1.6779 H 1 noname 0.0443 62 H22 -0.2439 -4.1685 1.3669 H 1 noname 0.0443 63 H23 4.3280 -11.6255 -0.5270 H 1 noname 0.0580 64 H24 3.5620 -12.6566 0.7020 H 1 noname 0.0580 65 H25 3.1800 -9.4095 -1.0110 H 1 noname 0.0580 66 H26 1.6840 -9.0775 -0.1089 H 1 noname 0.0580 67 H27 -3.9501 -3.6924 -1.7481 H 1 noname 0.0443 68 H28 -2.3770 -4.4614 -2.0571 H 1 noname 0.0443 69 H29 -2.0790 -5.8035 1.3549 H 1 noname 0.0443 70 H30 -1.2750 -5.7085 -0.2260 H 1 noname 0.0443 71 H31 -4.0482 -6.7294 0.2790 H 1 noname 0.0394 72 H32 -4.8432 -5.8364 -1.0290 H 1 noname 0.0394 73 H33 -3.2681 -6.6104 -1.3150 H 1 noname 0.0394 @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 41 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 42 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 43 1 22 12 17 1 23 12 44 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 45 1 28 15 46 1 29 16 21 1 30 17 47 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 48 1 36 21 25 1 37 21 49 1 38 21 50 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 51 1 44 25 29 1 45 25 52 1 46 25 53 1 47 26 30 1 48 26 31 1 49 27 54 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 55 1 54 30 56 1 55 31 35 1 56 31 57 1 57 31 58 1 58 32 36 1 59 32 59 1 60 32 60 1 61 33 37 1 62 33 61 1 63 33 62 1 64 34 38 1 65 34 63 1 66 34 64 1 67 35 38 1 68 35 65 1 69 35 66 1 70 36 39 1 71 36 67 1 72 36 68 1 73 37 39 1 74 37 69 1 75 37 70 1 76 39 40 1 77 40 71 1 78 40 72 1 79 40 73 1 @SUBSTRUCTURE 1 noname 1