@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443977 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1490 -3.2366 0.3495 Cl 1 noname -0.0642 2 C1 4.5720 -3.0216 -0.5453 C.2 1 noname 0.0349 3 C2 4.5930 -2.2725 -1.7433 C.2 1 noname 0.0270 4 C3 5.7639 -3.6045 -0.0713 C.2 1 noname -0.0097 5 F1 3.5159 -1.7115 -2.2262 F 1 noname -0.1617 6 C4 5.7999 -2.1115 -2.4462 C.2 1 noname -0.0008 7 C5 6.9729 -3.4585 -0.7832 C.2 1 noname -0.0240 8 C6 6.9839 -2.6955 -1.9652 C.2 1 noname -0.0392 9 N1 8.1498 -3.9804 -0.3522 N.3 1 noname 0.0049 10 C7 8.3537 -5.2404 0.1238 C.2 1 noname 0.0442 11 N2 7.3327 -6.1354 0.1818 N.2 1 noname -0.2405 12 C8 9.6377 -5.6414 0.5518 C.2 1 noname -0.0127 13 C9 7.4907 -7.3983 0.6389 C.2 1 noname 0.0481 14 C10 9.7776 -6.9673 1.0288 C.2 1 noname 0.0543 15 C11 10.7686 -4.7963 0.5298 C.2 1 noname 0.0174 16 N3 8.7106 -7.8003 1.0589 N.2 1 noname -0.2501 17 C12 11.0246 -7.4282 1.4809 C.2 1 noname 0.0349 18 C13 12.0226 -5.2612 0.9689 C.2 1 noname 0.0245 19 C14 12.1435 -6.5782 1.4699 C.2 1 noname 0.0519 20 N4 13.0605 -4.3912 0.9239 N.3 1 noname -0.1257 21 O1 13.3194 -7.0701 1.9440 O.3 1 noname -0.2606 22 C15 14.2585 -4.6212 0.3290 C.2 1 noname 0.0406 23 C16 13.8704 -6.5381 3.1530 C.3 1 noname 0.0898 24 O2 14.5184 -5.6921 -0.2619 O.2 1 noname -0.2742 25 N5 15.2244 -3.6831 0.3590 N.3 1 noname -0.0557 26 C17 15.2273 -7.1711 3.4560 C.3 1 noname 0.0736 27 C18 13.0524 -6.8991 4.3980 C.3 1 noname -0.0003 28 C19 15.0644 -2.4241 0.9921 C.3 1 noname 0.0226 29 O3 15.3683 -6.9850 4.8581 O.3 1 noname -0.3785 30 C20 14.1023 -7.1200 5.4960 C.3 1 noname 0.0494 31 C21 16.3013 -1.6930 0.9111 C.2 1 noname -0.0207 32 C22 16.3963 -0.5310 0.2572 C.2 1 noname 0.0530 33 C23 17.5382 0.1719 0.1802 C.2 1 noname 0.0928 34 O4 17.5442 1.2020 -0.4776 O.2 1 noname -0.2614 35 O5 18.6372 -0.2379 0.8183 O.3 1 noname -0.2122 36 C24 19.8261 0.5510 0.7633 C.3 1 noname 0.0456 37 H1 5.7579 -4.1355 0.8016 H 1 noname 0.0656 38 H2 5.8219 -1.5674 -3.3102 H 1 noname 0.0654 39 H3 7.8538 -2.5664 -2.4832 H 1 noname 0.0640 40 H4 8.9278 -3.4094 -0.4301 H 1 noname 0.1357 41 H5 6.6976 -8.0393 0.6679 H 1 noname 0.1062 42 H6 10.6866 -3.8383 0.1869 H 1 noname 0.0648 43 H7 11.1195 -8.3822 1.8319 H 1 noname 0.0673 44 H8 12.9225 -3.5142 1.3109 H 1 noname 0.1385 45 H9 13.9973 -5.4551 3.1011 H 1 noname 0.0633 46 H10 16.0684 -3.8871 -0.0729 H 1 noname 0.1327 47 H11 15.2083 -8.2360 3.2221 H 1 noname 0.0593 48 H12 16.0273 -6.6750 2.9071 H 1 noname 0.0593 49 H13 12.3683 -6.0910 4.6601 H 1 noname 0.0317 50 H14 12.4973 -7.8230 4.2291 H 1 noname 0.0317 51 H15 14.8173 -2.5671 2.0461 H 1 noname 0.0477 52 H16 14.2533 -1.8720 0.5101 H 1 noname 0.0477 53 H17 13.9992 -6.3750 6.2861 H 1 noname 0.0567 54 H18 14.0002 -8.1230 5.9131 H 1 noname 0.0567 55 H19 17.0983 -2.0720 1.3651 H 1 noname 0.0591 56 H20 15.5893 -0.1689 -0.1907 H 1 noname 0.0683 57 H21 20.6051 0.0611 1.3484 H 1 noname 0.0536 58 H22 20.1631 0.6491 -0.2695 H 1 noname 0.0536 59 H23 19.6371 1.5410 1.1814 H 1 noname 0.0536 @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 37 1 8 6 8 2 9 6 38 1 10 7 9 1 11 7 8 1 12 8 39 1 13 9 10 1 14 9 40 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 41 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 42 1 26 17 19 1 27 17 43 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 44 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 45 1 39 25 28 1 40 25 46 1 41 26 29 1 42 26 47 1 43 26 48 1 44 27 30 1 45 27 49 1 46 27 50 1 47 28 31 1 48 28 51 1 49 28 52 1 50 29 30 1 51 30 53 1 52 30 54 1 53 31 32 2 54 31 55 1 55 32 33 1 56 32 56 1 57 33 34 2 58 33 35 1 59 35 36 1 60 36 57 1 61 36 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1