@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442278 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.8137 -21.6082 3.8972 Cl 1 noname -0.0607 2 C1 11.6357 -23.1831 4.5202 C.2 1 noname 0.0542 3 C2 10.4636 -23.4570 5.2643 C.2 1 noname 0.0560 4 C3 12.6256 -24.1960 4.3333 C.2 1 noname 0.0302 5 F1 9.5276 -22.5660 5.4683 F 1 noname -0.1575 6 C4 10.2656 -24.7239 5.8283 C.2 1 noname 0.0108 7 C5 12.4126 -25.4649 4.9443 C.2 1 noname 0.0006 8 C6 13.8605 -23.9240 3.5264 C.3 1 noname 0.0348 9 C7 11.2355 -25.7188 5.6744 C.2 1 noname -0.0095 10 Cl2 13.5125 -26.7549 4.8714 Cl 1 noname -0.0816 11 S1 14.2975 -25.2209 2.3425 S.3 1 noname -0.1006 12 C8 15.0754 -23.6669 4.4354 C.3 1 noname -0.0487 13 C9 13.0155 -25.5628 1.2205 C.2 1 noname -0.0033 14 C10 13.1214 -26.6748 0.3716 C.2 1 noname 0.0470 15 C11 11.8485 -24.7858 1.1515 C.2 1 noname -0.0065 16 N1 12.1064 -26.9807 -0.4702 N.2 1 noname -0.2588 17 N2 14.2133 -27.4487 0.3866 N.3 1 noname -0.1125 18 C12 10.7784 -25.1297 0.2956 C.2 1 noname -0.0344 19 C13 10.9593 -26.2597 -0.5302 C.2 1 noname 0.0102 20 C14 9.5644 -24.3967 0.3106 C.2 1 noname 0.0130 21 C15 8.3444 -24.7186 -0.2782 C.2 1 noname 0.0297 22 C16 9.2954 -23.2067 0.9747 C.2 1 noname -0.0664 23 N3 7.4274 -23.7946 0.0547 N.2 1 noname -0.2932 24 N4 7.9984 -22.9017 0.8027 N.3 1 noname -0.0216 25 C17 7.3254 -21.7816 1.3668 C.3 1 noname 0.0475 26 C18 7.5013 -21.7366 2.8988 C.3 1 noname -0.0191 27 C19 7.8343 -20.4666 0.7478 C.3 1 noname -0.0191 28 C20 6.8343 -20.4806 3.4788 C.3 1 noname 0.0077 29 C21 7.1372 -19.2676 1.4089 C.3 1 noname 0.0077 30 N5 7.3602 -19.3226 2.8209 N.3 1 noname -0.0617 31 C22 8.0682 -18.3495 3.4709 C.2 1 noname 0.0549 32 O1 8.4761 -17.3465 2.8430 O.2 1 noname -0.2864 33 C23 8.4091 -18.4295 4.8980 C.3 1 noname 0.1169 34 O2 9.2340 -19.5634 5.1380 O.3 1 noname -0.3870 35 H1 9.4196 -24.9208 6.3643 H 1 noname 0.0654 36 H2 13.7435 -23.0319 2.9154 H 1 noname 0.0468 37 H3 11.0725 -26.6308 6.1054 H 1 noname 0.0639 38 H4 15.9344 -23.4139 3.8135 H 1 noname 0.0245 39 H5 15.3174 -24.5529 5.0224 H 1 noname 0.0245 40 H6 14.8684 -22.8339 5.1094 H 1 noname 0.0245 41 H7 11.7734 -23.9698 1.7546 H 1 noname 0.0642 42 H8 14.2663 -28.2186 -0.2002 H 1 noname 0.1258 43 H9 14.9472 -27.2407 0.9857 H 1 noname 0.1258 44 H10 10.2293 -26.5536 -1.1811 H 1 noname 0.0846 45 H11 8.1554 -25.5426 -0.8491 H 1 noname 0.0863 46 H12 9.9583 -22.6636 1.5287 H 1 noname 0.0816 47 H13 6.2593 -21.8666 1.1478 H 1 noname 0.0527 48 H14 8.5623 -21.7066 3.1498 H 1 noname 0.0299 49 H15 7.0543 -22.6255 3.3458 H 1 noname 0.0299 50 H16 8.9112 -20.3786 0.8999 H 1 noname 0.0299 51 H17 7.6242 -20.4626 -0.3220 H 1 noname 0.0299 52 H18 5.7592 -20.5356 3.3019 H 1 noname 0.0436 53 H19 6.9982 -20.4726 4.5549 H 1 noname 0.0436 54 H20 7.5202 -18.3516 0.9560 H 1 noname 0.0436 55 H21 6.0652 -19.3225 1.2110 H 1 noname 0.0436 56 H22 8.9530 -17.5334 5.1980 H 1 noname 0.0661 57 H23 7.4970 -18.5024 5.4900 H 1 noname 0.0661 58 H24 9.5010 -19.6853 6.0720 H 1 noname 0.2107 @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 35 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 36 1 15 9 37 1 16 11 13 1 17 12 38 1 18 12 39 1 19 12 40 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 41 1 26 16 19 2 27 17 42 1 28 17 43 1 29 18 20 1 30 18 19 1 31 19 44 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 45 1 36 22 24 1 37 22 46 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 27 1 42 25 47 1 43 26 28 1 44 26 48 1 45 26 49 1 46 27 29 1 47 27 50 1 48 27 51 1 49 28 30 1 50 28 52 1 51 28 53 1 52 29 30 1 53 29 54 1 54 29 55 1 55 30 31 1 56 31 32 2 57 31 33 1 58 33 34 1 59 33 56 1 60 33 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1