@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442271 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.3675 -3.7217 5.9957 Cl 1 noname -0.0607 2 C1 9.1025 -5.1136 6.9407 C.2 1 noname 0.0542 3 C2 9.8395 -5.2286 8.1447 C.2 1 noname 0.0560 4 C3 8.1885 -6.1405 6.5557 C.2 1 noname 0.0302 5 F1 10.6904 -4.3186 8.5437 F 1 noname -0.1575 6 C4 9.6774 -6.3505 8.9677 C.2 1 noname 0.0108 7 C5 8.0395 -7.2674 7.4158 C.2 1 noname 0.0006 8 C6 7.4005 -6.0435 5.2868 C.3 1 noname 0.0348 9 C7 8.7834 -7.3624 8.6058 C.2 1 noname -0.0095 10 Cl2 6.9795 -8.5624 7.1208 Cl 1 noname -0.0816 11 S1 8.4884 -5.7805 3.8669 S.3 1 noname -0.1008 12 C8 6.2935 -4.9725 5.3579 C.3 1 noname -0.0487 13 C9 7.4724 -5.8524 2.4630 C.2 1 noname -0.0049 14 C10 6.7854 -7.0173 2.1001 C.2 1 noname 0.0423 15 C11 7.3364 -4.7124 1.6561 C.2 1 noname -0.0121 16 N1 6.0034 -7.0063 0.9982 N.2 1 noname -0.2602 17 N2 6.8963 -8.1482 2.8081 N.3 1 noname -0.1131 18 C12 6.5154 -4.6913 0.4972 C.2 1 noname -0.0369 19 C13 5.8513 -5.9123 0.2123 C.2 1 noname 0.0047 20 C14 6.3653 -3.5143 -0.3266 C.2 1 noname -0.0230 21 C15 7.0062 -2.2884 -0.0146 C.2 1 noname -0.0317 22 C16 5.5733 -3.5143 -1.5025 C.2 1 noname -0.0317 23 C17 6.8512 -1.1414 -0.8115 C.2 1 noname -0.0128 24 C18 5.4193 -2.3683 -2.3015 C.2 1 noname -0.0128 25 C19 6.0302 -1.1443 -1.9594 C.2 1 noname -0.0100 26 C20 5.9091 0.0326 -2.7573 C.2 1 noname 0.0158 27 O1 6.7741 0.9246 -2.5843 O.2 1 noname -0.2948 28 N3 4.9531 0.2996 -3.7152 N.3 1 noname -0.0647 29 C21 5.1891 1.2906 -4.7271 C.3 1 noname 0.0297 30 C22 3.6451 -0.2922 -3.7532 C.3 1 noname 0.0297 31 C23 4.1181 2.3866 -4.6591 C.3 1 noname 0.0600 32 C24 2.5621 0.7996 -3.7532 C.3 1 noname 0.0600 33 O2 2.8351 1.7757 -4.7541 O.3 1 noname -0.3786 34 H1 10.2094 -6.4335 9.8347 H 1 noname 0.0654 35 H2 6.8805 -6.9734 5.0819 H 1 noname 0.0468 36 H3 8.6804 -8.1694 9.2248 H 1 noname 0.0639 37 H4 5.6405 -5.0725 4.4909 H 1 noname 0.0245 38 H5 6.7115 -3.9675 5.3609 H 1 noname 0.0245 39 H6 5.6965 -5.1155 6.2599 H 1 noname 0.0245 40 H7 7.8553 -3.8864 1.9441 H 1 noname 0.0642 41 H8 6.4113 -8.9402 2.5301 H 1 noname 0.1258 42 H9 7.4642 -8.1772 3.5941 H 1 noname 0.1258 43 H10 5.2353 -6.0052 -0.5926 H 1 noname 0.0846 44 H11 7.6012 -2.1983 0.8053 H 1 noname 0.0629 45 H12 5.0973 -4.3582 -1.8165 H 1 noname 0.0629 46 H13 7.3391 -0.2884 -0.5315 H 1 noname 0.0630 47 H14 4.8772 -2.4553 -3.1604 H 1 noname 0.0630 48 H15 5.1261 0.8087 -5.7041 H 1 noname 0.0459 49 H16 6.1710 1.7586 -4.6481 H 1 noname 0.0459 50 H17 3.5481 -0.8922 -4.6591 H 1 noname 0.0459 51 H18 3.4351 -0.9142 -2.8852 H 1 noname 0.0459 52 H19 4.2040 2.9277 -3.7161 H 1 noname 0.0580 53 H20 4.2520 3.0826 -5.4880 H 1 noname 0.0580 54 H21 1.5891 0.3467 -3.9471 H 1 noname 0.0580 55 H22 2.5391 1.2836 -2.7761 H 1 noname 0.0580 @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 8 1 8 6 9 2 9 6 34 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 35 1 15 9 36 1 16 11 13 1 17 12 37 1 18 12 38 1 19 12 39 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 40 1 26 16 19 2 27 17 41 1 28 17 42 1 29 18 20 1 30 18 19 1 31 19 43 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 44 1 36 22 24 2 37 22 45 1 38 23 25 2 39 23 46 1 40 24 25 1 41 24 47 1 42 25 26 1 43 26 27 2 44 26 28 1 45 28 29 1 46 28 30 1 47 29 31 1 48 29 48 1 49 29 49 1 50 30 32 1 51 30 50 1 52 30 51 1 53 31 33 1 54 31 52 1 55 31 53 1 56 32 33 1 57 32 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1