@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439770 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 25.2806 -2.1044 5.7947 F 1 noname -0.1536 2 C1 25.1005 -1.4283 4.6947 C.2 1 noname 0.0621 3 C2 24.0764 -1.7893 3.7967 C.2 1 noname 0.0523 4 C3 25.9526 -0.3472 4.3977 C.2 1 noname 0.0275 5 O1 23.2983 -2.8883 4.0367 O.3 1 noname -0.1901 6 C4 23.8644 -1.0102 2.6406 C.2 1 noname -0.0008 7 C5 25.7775 0.3828 3.2066 C.2 1 noname -0.0130 8 C6 23.5593 -4.0223 3.3197 C.2 1 noname 0.0164 9 C7 24.7124 0.0668 2.3447 C.2 1 noname -0.0266 10 N1 26.6155 1.3920 2.8887 N.3 1 noname -0.1294 11 C8 22.7512 -4.3843 2.2197 C.2 1 noname 0.0038 12 C9 24.6543 -4.8304 3.6808 C.2 1 noname -0.0059 13 C10 27.6605 1.2560 2.0327 C.2 1 noname 0.0847 14 C11 23.1042 -5.5403 1.4757 C.2 1 noname 0.0407 15 C12 21.6261 -3.6292 1.8307 C.2 1 noname 0.0234 16 C13 24.9463 -5.9734 2.9238 C.2 1 noname -0.0051 17 O2 27.9545 0.1570 1.5107 O.2 1 noname -0.2617 18 N2 28.4305 2.3131 1.7247 N.3 1 noname 0.0753 19 N3 24.1742 -6.2843 1.8538 N.2 1 noname -0.2634 20 C14 22.3551 -5.9083 0.3457 C.2 1 noname 0.0346 21 C15 20.8770 -3.9992 0.6987 C.2 1 noname 0.0426 22 N4 28.1704 3.4652 2.1708 N.2 1 noname -0.2644 23 C16 21.2560 -5.1262 -0.0542 C.2 1 noname 0.0550 24 O3 19.8089 -3.2551 0.3127 O.3 1 noname -0.2657 25 C17 28.9244 4.5084 1.9438 C.2 1 noname 0.0259 26 O4 20.5439 -5.4762 -1.1543 O.3 1 noname -0.2611 27 C18 18.5987 -3.3761 1.0618 C.3 1 noname 0.0424 28 C19 28.6183 5.8075 2.4259 C.2 1 noname 0.0082 29 C20 20.9959 -4.9971 -2.4233 C.3 1 noname 0.0547 30 C21 27.4122 6.1796 3.0920 C.2 1 noname 0.0143 31 C22 29.6053 6.7976 2.2210 C.2 1 noname -0.0267 32 C23 20.0318 -5.5001 -3.5063 C.3 1 noname -0.0162 33 C24 26.4291 5.3526 3.3080 C.1 1 noname 0.0656 34 C25 27.2391 7.5107 3.5380 C.2 1 noname -0.0121 35 C26 29.4263 8.1108 2.6770 C.2 1 noname -0.0448 36 C27 19.9677 -7.0371 -3.5083 C.3 1 noname 0.0004 37 N5 25.5620 4.6236 3.4981 N.1 1 noname -0.1830 38 C28 28.2441 8.4678 3.3361 C.2 1 noname -0.0429 39 N6 21.3088 -7.6261 -3.7072 N.3 1 noname -0.3031 40 C29 21.3388 -9.0142 -3.2031 C.3 1 noname -0.0018 41 C30 21.6918 -7.5951 -5.1353 C.3 1 noname -0.0018 42 C31 22.7578 -9.5932 -3.3161 C.3 1 noname -0.0403 43 C32 23.1238 -8.1211 -5.3122 C.3 1 noname -0.0403 44 C33 23.2278 -9.5552 -4.7761 C.3 1 noname -0.0509 45 H1 26.7065 -0.1021 5.0398 H 1 noname 0.0671 46 H2 23.1032 -1.2372 2.0026 H 1 noname 0.0651 47 H3 24.5623 0.6099 1.4946 H 1 noname 0.0640 48 H4 26.4594 2.2661 3.2798 H 1 noname 0.1385 49 H5 25.2373 -4.5813 4.4809 H 1 noname 0.0666 50 H6 21.3530 -2.7991 2.3588 H 1 noname 0.0659 51 H7 25.7413 -6.5624 3.1719 H 1 noname 0.0840 52 H8 29.1965 2.1772 1.1447 H 1 noname 0.1604 53 H9 22.6081 -6.7393 -0.1892 H 1 noname 0.0674 54 H10 29.7874 4.3694 1.4158 H 1 noname 0.0859 55 H11 17.8376 -2.7410 0.6058 H 1 noname 0.0535 56 H12 18.2507 -4.4111 1.0489 H 1 noname 0.0535 57 H13 18.7527 -3.0580 2.0949 H 1 noname 0.0535 58 H14 21.0058 -3.9050 -2.4333 H 1 noname 0.0572 59 H15 22.0029 -5.3651 -2.6313 H 1 noname 0.0572 60 H16 30.4773 6.5636 1.7450 H 1 noname 0.0629 61 H17 19.0356 -5.1070 -3.2983 H 1 noname 0.0303 62 H18 20.3608 -5.1360 -4.4804 H 1 noname 0.0303 63 H19 26.3790 7.7938 4.0111 H 1 noname 0.0636 64 H20 30.1603 8.8048 2.5291 H 1 noname 0.0622 65 H21 19.5676 -7.3521 -2.5422 H 1 noname 0.0431 66 H22 19.2837 -7.3731 -4.2903 H 1 noname 0.0431 67 H23 28.1130 9.4259 3.6672 H 1 noname 0.0623 68 H24 20.6447 -9.6382 -3.7681 H 1 noname 0.0430 69 H25 21.0517 -9.0272 -2.1510 H 1 noname 0.0430 70 H26 21.0067 -8.2101 -5.7223 H 1 noname 0.0430 71 H27 21.6607 -6.5720 -5.5092 H 1 noname 0.0430 72 H28 23.4368 -9.0022 -2.7020 H 1 noname 0.0279 73 H29 22.7617 -10.6232 -2.9590 H 1 noname 0.0279 74 H30 23.8138 -7.4790 -4.7651 H 1 noname 0.0279 75 H31 23.3898 -8.1071 -6.3692 H 1 noname 0.0279 76 H32 22.5997 -10.2142 -5.3771 H 1 noname 0.0267 77 H33 24.2628 -9.8941 -4.8351 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 45 1 8 5 8 1 9 6 9 2 10 6 46 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 47 1 16 10 13 1 17 10 48 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 49 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 50 1 28 16 19 2 29 16 51 1 30 18 22 1 31 18 52 1 32 20 23 1 33 20 53 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 54 1 41 26 29 1 42 27 55 1 43 27 56 1 44 27 57 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 58 1 49 29 59 1 50 30 33 1 51 30 34 1 52 31 35 2 53 31 60 1 54 32 36 1 55 32 61 1 56 32 62 1 57 33 37 3 58 34 38 2 59 34 63 1 60 35 38 1 61 35 64 1 62 36 39 1 63 36 65 1 64 36 66 1 65 38 67 1 66 39 40 1 67 39 41 1 68 40 42 1 69 40 68 1 70 40 69 1 71 41 43 1 72 41 70 1 73 41 71 1 74 42 44 1 75 42 72 1 76 42 73 1 77 43 44 1 78 43 74 1 79 43 75 1 80 44 76 1 81 44 77 1 @SUBSTRUCTURE 1 noname 1