@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448960 75 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.9131 -18.0017 -6.6322 Cl 1 noname -0.0843 2 C1 6.9790 -19.6196 -6.1462 C.2 1 noname -0.0112 3 C2 6.8010 -19.9555 -4.7912 C.2 1 noname -0.0213 4 C3 7.2030 -20.6365 -7.0901 C.2 1 noname -0.0269 5 C4 6.8410 -21.2944 -4.3562 C.2 1 noname -0.0422 6 C5 7.2459 -21.9774 -6.6771 C.2 1 noname -0.0497 7 C6 7.0649 -22.3013 -5.3221 C.2 1 noname -0.0517 8 C7 6.6429 -21.6693 -2.9263 C.3 1 noname 0.0052 9 C8 5.3239 -21.1323 -2.2803 C.3 1 noname 0.0493 10 C9 7.8698 -21.3692 -2.0443 C.3 1 noname -0.0302 11 N1 5.4039 -19.8063 -1.6902 N.3 1 noname -0.0589 12 C10 4.7799 -22.1612 -1.3463 C.2 1 noname -0.0428 13 C11 7.9537 -19.9373 -1.4543 C.3 1 noname 0.0513 14 C12 6.6318 -19.2573 -1.3632 C.2 1 noname 0.0489 15 C13 4.1889 -19.0473 -1.3612 C.3 1 noname 0.0389 16 C14 3.6780 -22.9561 -1.7292 C.2 1 noname -0.0415 17 C15 5.3508 -22.3811 -0.0753 C.2 1 noname -0.0415 18 C16 8.5317 -20.0212 -0.0093 C.3 1 noname 0.0471 19 C17 8.9316 -19.0673 -2.2882 C.3 1 noname -0.0507 20 O1 6.6817 -18.0943 -0.8992 O.2 1 noname -0.2922 21 C18 3.2319 -18.6683 -2.5461 C.3 1 noname -0.0208 22 C19 3.4849 -19.7052 -0.1493 C.3 1 noname 0.0740 23 C20 3.1409 -23.9180 -0.8572 C.2 1 noname -0.0245 24 C21 4.8208 -23.3400 0.8026 C.2 1 noname -0.0245 25 C22 9.7855 -20.7231 0.0867 C.2 1 noname 0.1353 26 C23 4.0098 -18.4242 -3.8540 C.3 1 noname -0.0586 27 C24 2.1269 -19.7082 -2.8260 C.3 1 noname -0.0586 28 C25 2.5279 -17.3233 -2.2501 C.3 1 noname -0.0586 29 S1 2.3949 -18.6192 0.7886 S 1 noname 0.0467 30 C26 3.7088 -24.1089 0.4157 C.2 1 noname -0.0122 31 O2 9.8395 -21.8160 0.6267 O.2 1 noname -0.2556 32 O3 10.9034 -20.1771 -0.3481 O.3 1 noname -0.2186 33 O4 0.9109 -18.8292 0.2577 O.2 1 noname -0.1910 34 O5 3.1218 -17.2153 0.9507 O.2 1 noname -0.1910 35 C27 2.3828 -19.3261 2.4506 C.3 1 noname 0.0627 36 Cl2 3.0558 -25.2538 1.4757 Cl 1 noname -0.0846 37 C28 1.4738 -18.4832 3.3555 C.3 1 noname -0.0463 38 C29 1.8958 -20.7830 2.4196 C.3 1 noname -0.0463 39 H1 6.6220 -19.2185 -4.1132 H 1 noname 0.0641 40 H2 7.3339 -20.4105 -8.0780 H 1 noname 0.0638 41 H3 7.4068 -22.7172 -7.3609 H 1 noname 0.0623 42 H4 7.0979 -23.2811 -5.0391 H 1 noname 0.0625 43 H5 6.5769 -22.7622 -2.9232 H 1 noname 0.0372 44 H6 4.6209 -21.0572 -3.1062 H 1 noname 0.0529 45 H7 8.7817 -21.5942 -2.6012 H 1 noname 0.0284 46 H8 7.8348 -22.0811 -1.2203 H 1 noname 0.0284 47 H9 4.4858 -18.0783 -0.9622 H 1 noname 0.0491 48 H10 3.2569 -22.8330 -2.6501 H 1 noname 0.0626 49 H11 6.1447 -21.8221 0.2276 H 1 noname 0.0626 50 H12 7.8127 -20.5242 0.6387 H 1 noname 0.0383 51 H13 8.6836 -19.0163 0.3887 H 1 noname 0.0383 52 H14 8.5006 -18.7713 -3.2390 H 1 noname 0.0241 53 H15 9.8515 -19.6163 -2.4881 H 1 noname 0.0241 54 H16 9.1826 -18.1593 -1.7372 H 1 noname 0.0241 55 H17 4.2568 -20.0232 0.5496 H 1 noname 0.0480 56 H18 2.9078 -20.5741 -0.4562 H 1 noname 0.0480 57 H19 2.3370 -24.4719 -1.1561 H 1 noname 0.0638 58 H20 5.2457 -23.4679 1.7226 H 1 noname 0.0638 59 H21 4.8947 -17.8192 -3.6530 H 1 noname 0.0236 60 H22 3.3828 -17.8992 -4.5769 H 1 noname 0.0236 61 H23 4.3007 -19.3691 -4.2999 H 1 noname 0.0236 62 H24 1.5339 -19.3891 -3.6839 H 1 noname 0.0236 63 H25 2.5558 -20.6800 -3.0460 H 1 noname 0.0236 64 H26 1.4639 -19.7991 -1.9661 H 1 noname 0.0236 65 H27 1.9118 -17.0263 -3.1000 H 1 noname 0.0236 66 H28 1.8838 -17.4032 -1.3811 H 1 noname 0.0236 67 H29 3.2708 -16.5443 -2.0681 H 1 noname 0.0236 68 H30 11.6954 -20.7330 -0.1981 H 1 noname 0.2213 69 H31 3.3977 -19.3011 2.8486 H 1 noname 0.0493 70 H32 1.4868 -18.8841 4.3695 H 1 noname 0.0246 71 H33 1.8347 -17.4542 3.3726 H 1 noname 0.0246 72 H34 0.4538 -18.4991 2.9716 H 1 noname 0.0246 73 H35 1.8678 -21.1839 3.4326 H 1 noname 0.0246 74 H36 0.8958 -20.8279 1.9857 H 1 noname 0.0246 75 H37 2.5747 -21.3859 1.8177 H 1 noname 0.0246 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 40 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 41 1 12 7 42 1 13 8 9 1 14 8 10 1 15 8 43 1 16 9 11 1 17 9 12 1 18 9 44 1 19 10 13 1 20 10 45 1 21 10 46 1 22 11 14 1 23 11 15 1 24 12 16 2 25 12 17 1 26 13 18 1 27 13 19 1 28 13 14 1 29 14 20 2 30 15 21 1 31 15 22 1 32 15 47 1 33 16 23 1 34 16 48 1 35 17 24 2 36 17 49 1 37 18 25 1 38 18 50 1 39 18 51 1 40 19 52 1 41 19 53 1 42 19 54 1 43 21 26 1 44 21 27 1 45 21 28 1 46 22 29 1 47 22 55 1 48 22 56 1 49 23 30 2 50 23 57 1 51 24 30 1 52 24 58 1 53 25 31 2 54 25 32 1 55 26 59 1 56 26 60 1 57 26 61 1 58 27 62 1 59 27 63 1 60 27 64 1 61 28 65 1 62 28 66 1 63 28 67 1 64 29 33 2 65 29 34 2 66 29 35 1 67 30 36 1 68 32 68 1 69 35 37 1 70 35 38 1 71 35 69 1 72 37 70 1 73 37 71 1 74 37 72 1 75 38 73 1 76 38 74 1 77 38 75 1 @SUBSTRUCTURE 1 noname 1