@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439954 78 84 1 SMALL USER_CHARGES @ATOM 1 S1 6.0249 -6.0249 2.6946 S.3 1 noname -0.2059 2 C1 5.8429 -5.1509 1.2068 C.2 1 noname 0.0406 3 C2 4.4800 -5.4149 3.1787 C.2 1 noname 0.0152 4 C3 6.7898 -5.1639 0.1579 C.2 1 noname -0.0021 5 C4 4.6639 -4.3909 1.1189 C.2 1 noname 0.0286 6 C5 3.8700 -4.5559 2.2568 C.2 1 noname 0.0036 7 C6 3.8560 -5.7338 4.3946 C.2 1 noname -0.0247 8 C7 7.9646 -5.9588 0.2169 C.2 1 noname 0.0090 9 C8 6.5297 -4.3599 -0.9749 C.2 1 noname -0.0198 10 C9 4.4169 -3.5909 -0.0169 C.2 1 noname 0.0295 11 C10 2.6100 -3.9919 2.5518 C.2 1 noname -0.0413 12 C11 2.5990 -5.1758 4.6877 C.2 1 noname -0.0572 13 C12 7.9126 -7.3457 0.5069 C.2 1 noname 0.0535 14 C13 9.2235 -5.3708 -0.0419 C.2 1 noname -0.0202 15 C14 5.3607 -3.5859 -1.0618 C.2 1 noname -0.0074 16 O1 3.2779 -2.8529 -0.1179 O.3 1 noname -0.2634 17 C15 1.9789 -4.3068 3.7698 C.2 1 noname -0.0564 18 O2 6.7026 -7.9596 0.7299 O.3 1 noname -0.1934 19 C16 9.0965 -8.1206 0.5450 C.2 1 noname 0.0217 20 C17 10.3994 -6.1357 -0.0029 C.2 1 noname -0.0510 21 C18 3.3568 -1.4400 -0.3348 C.3 1 noname 0.1270 22 C19 6.5696 -9.2885 1.0660 C.2 1 noname -0.0514 23 C20 8.9814 -9.4995 0.8390 C.2 1 noname 0.0918 24 C21 10.3384 -7.5056 0.2900 C.2 1 noname -0.0101 25 C22 1.9979 -0.8860 -0.3708 C.2 1 noname 0.0559 26 N1 5.3056 -9.7474 1.3470 N.3 1 noname -0.1049 27 C23 7.7285 -10.0774 1.1070 C.2 1 noname 0.0683 28 O3 9.9903 -10.2404 0.8800 O.2 1 noname -0.2932 29 O4 1.6859 -0.0780 0.5331 O.2 1 noname -0.2859 30 N2 1.0859 -1.2289 -1.3297 N.3 1 noname -0.0598 31 C24 4.9756 -11.1003 1.6930 C.3 1 noname 0.0286 32 C25 4.1776 -8.8614 1.3171 C.3 1 noname 0.0286 33 C26 -0.2550 -0.7319 -1.3047 C.3 1 noname 0.0187 34 C27 1.3788 -2.1208 -2.4076 C.3 1 noname 0.0187 35 C28 3.9356 -11.6392 0.7001 C.3 1 noname 0.0599 36 C29 3.1326 -9.3963 0.3272 C.3 1 noname 0.0599 37 C30 -1.2280 -1.9198 -1.2456 C.3 1 noname 0.0118 38 C31 0.4148 -3.3147 -2.3486 C.3 1 noname 0.0118 39 O5 2.8206 -10.7502 0.6472 O.3 1 noname -0.3786 40 N3 -0.9800 -2.8297 -2.3855 N.3 1 noname -0.2983 41 C32 -1.9510 -3.9445 -2.4965 C.3 1 noname 0.0041 42 C33 -2.1310 -4.7495 -1.1975 C.3 1 noname -0.0498 43 C34 -3.3130 -3.4145 -2.9724 C.3 1 noname -0.0498 44 H1 4.3109 -6.3617 5.0576 H 1 noname 0.0637 45 H2 7.1876 -4.3438 -1.7568 H 1 noname 0.0630 46 H3 2.1459 -3.3629 1.8979 H 1 noname 0.0629 47 H4 2.1370 -5.3998 5.5697 H 1 noname 0.0623 48 H5 9.2935 -4.3748 -0.2559 H 1 noname 0.0630 49 H6 5.1927 -3.0229 -1.8958 H 1 noname 0.0650 50 H7 1.0679 -3.9048 3.9888 H 1 noname 0.0622 51 H8 11.3003 -5.6946 -0.1888 H 1 noname 0.0623 52 H9 3.9147 -0.9799 0.4831 H 1 noname 0.0670 53 H10 3.8588 -1.2119 -1.2767 H 1 noname 0.0670 54 H11 11.2013 -8.0515 0.3131 H 1 noname 0.0631 55 H12 7.6874 -11.0672 1.3361 H 1 noname 0.0702 56 H13 5.8245 -11.7782 1.6901 H 1 noname 0.0459 57 H14 4.5405 -11.1093 2.6940 H 1 noname 0.0459 58 H15 3.7306 -8.8253 2.3120 H 1 noname 0.0459 59 H16 4.4336 -7.8434 1.0251 H 1 noname 0.0459 60 H17 -0.4440 -0.1639 -2.2166 H 1 noname 0.0449 61 H18 -0.4480 -0.0819 -0.4497 H 1 noname 0.0449 62 H19 1.2318 -1.5958 -3.3525 H 1 noname 0.0449 63 H20 2.3997 -2.5007 -2.3876 H 1 noname 0.0449 64 H21 4.3855 -11.7221 -0.2907 H 1 noname 0.0580 65 H22 3.5986 -12.6241 1.0242 H 1 noname 0.0580 66 H23 3.5286 -9.3402 -0.6876 H 1 noname 0.0580 67 H24 2.2276 -8.7913 0.3902 H 1 noname 0.0580 68 H25 -1.0810 -2.4467 -0.3016 H 1 noname 0.0444 69 H26 -2.2459 -1.5347 -1.2836 H 1 noname 0.0444 70 H27 0.6018 -3.8786 -1.4336 H 1 noname 0.0444 71 H28 0.6058 -3.9586 -3.2085 H 1 noname 0.0444 72 H29 -1.5941 -4.6305 -3.2664 H 1 noname 0.0461 73 H30 -2.7721 -5.6094 -1.3914 H 1 noname 0.0246 74 H31 -1.1652 -5.1044 -0.8394 H 1 noname 0.0246 75 H32 -2.5961 -4.1295 -0.4305 H 1 noname 0.0246 76 H33 -3.9710 -4.2525 -3.2023 H 1 noname 0.0246 77 H34 -3.7759 -2.8036 -2.1984 H 1 noname 0.0246 78 H35 -3.1760 -2.8135 -3.8723 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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 17 50 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 51 1 36 21 25 1 37 21 52 1 38 21 53 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 54 1 44 25 29 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 55 1 49 30 33 1 50 30 34 1 51 31 35 1 52 31 56 1 53 31 57 1 54 32 36 1 55 32 58 1 56 32 59 1 57 33 37 1 58 33 60 1 59 33 61 1 60 34 38 1 61 34 62 1 62 34 63 1 63 35 39 1 64 35 64 1 65 35 65 1 66 36 39 1 67 36 66 1 68 36 67 1 69 37 40 1 70 37 68 1 71 37 69 1 72 38 40 1 73 38 70 1 74 38 71 1 75 40 41 1 76 41 42 1 77 41 43 1 78 41 72 1 79 42 73 1 80 42 74 1 81 42 75 1 82 43 76 1 83 43 77 1 84 43 78 1 @SUBSTRUCTURE 1 noname 1