@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442282 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.2358 -12.7052 4.4928 Cl 1 noname -0.0607 2 C1 16.8638 -11.8012 4.9389 C.2 1 noname 0.0542 3 C2 15.8418 -12.4791 5.6449 C.2 1 noname 0.0560 4 C3 16.7268 -10.4141 4.6329 C.2 1 noname 0.0302 5 F1 15.9088 -13.7520 5.9399 F 1 noname -0.1575 6 C4 14.6958 -11.7901 6.0639 C.2 1 noname 0.0108 7 C5 15.5678 -9.7311 5.1020 C.2 1 noname 0.0006 8 C6 17.7727 -9.6751 3.8540 C.3 1 noname 0.0348 9 C7 14.5628 -10.4231 5.8010 C.2 1 noname -0.0095 10 Cl2 15.3007 -8.0641 4.9080 Cl 1 noname -0.0816 11 S1 18.3136 -10.5360 2.3581 S.3 1 noname -0.1006 12 C8 18.9996 -9.3491 4.7240 C.3 1 noname -0.0487 13 C9 16.9996 -10.7750 1.2461 C.2 1 noname -0.0032 14 C10 17.1676 -11.6519 0.1632 C.2 1 noname 0.0476 15 C11 15.7656 -10.1169 1.3822 C.2 1 noname -0.0057 16 N1 16.1525 -11.8469 -0.7106 N.2 1 noname -0.2587 17 N2 18.3215 -12.3069 -0.0216 N.3 1 noname -0.1125 18 C12 14.7076 -10.3289 0.4693 C.2 1 noname -0.0343 19 C13 14.9535 -11.2268 -0.5926 C.2 1 noname 0.0110 20 C14 13.4566 -9.6708 0.6123 C.2 1 noname 0.0332 21 C15 12.3445 -9.7318 -0.2195 C.2 1 noname 0.0475 22 C16 13.0435 -8.8098 1.6243 C.2 1 noname 0.0142 23 N3 11.3705 -8.9597 0.2864 N.2 1 noname -0.2077 24 N4 11.7795 -8.4058 1.3874 N.3 1 noname -0.1341 25 C17 11.0605 -7.5557 2.1884 C.2 1 noname 0.0598 26 O1 11.6174 -7.1147 3.2234 O.2 1 noname -0.2589 27 N5 9.7714 -7.1457 1.9484 N.3 1 noname -0.0394 28 C18 9.0324 -7.5726 0.8036 C.3 1 noname -0.0044 29 C19 9.1394 -6.2557 2.8745 C.3 1 noname -0.0044 30 H1 13.9587 -12.2790 6.5740 H 1 noname 0.0654 31 H2 17.3996 -8.7171 3.4991 H 1 noname 0.0468 32 H3 13.7257 -9.9390 6.1320 H 1 noname 0.0639 33 H4 19.7055 -8.7610 4.1381 H 1 noname 0.0245 34 H5 19.4956 -10.2570 5.0611 H 1 noname 0.0245 35 H6 18.6926 -8.7640 5.5930 H 1 noname 0.0245 36 H7 15.6446 -9.4689 2.1572 H 1 noname 0.0642 37 H8 18.4174 -12.9088 -0.7745 H 1 noname 0.1258 38 H9 19.0564 -12.1818 0.5983 H 1 noname 0.1258 39 H10 14.2345 -11.4248 -1.2886 H 1 noname 0.0846 40 H11 12.2695 -10.2737 -1.0814 H 1 noname 0.0863 41 H12 13.6085 -8.5278 2.4264 H 1 noname 0.0822 42 H13 8.0314 -7.1396 0.7886 H 1 noname 0.0399 43 H14 9.5473 -7.2616 -0.1073 H 1 noname 0.0399 44 H15 8.9293 -8.6586 0.8126 H 1 noname 0.0399 45 H16 8.1214 -6.0136 2.5705 H 1 noname 0.0399 46 H17 9.1023 -6.7166 3.8625 H 1 noname 0.0399 47 H18 9.7083 -5.3266 2.9375 H 1 noname 0.0399 @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 30 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 31 1 15 9 32 1 16 11 13 1 17 12 33 1 18 12 34 1 19 12 35 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 36 1 26 16 19 2 27 17 37 1 28 17 38 1 29 18 20 1 30 18 19 1 31 19 39 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 40 1 36 22 24 1 37 22 41 1 38 23 24 1 39 24 25 1 40 25 26 2 41 25 27 1 42 27 28 1 43 27 29 1 44 28 42 1 45 28 43 1 46 28 44 1 47 29 45 1 48 29 46 1 49 29 47 1 @SUBSTRUCTURE 1 noname 1