@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4199 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.0564 2.3248 -3.9365 Cl 1 noname -0.0766 2 C1 3.4253 2.8029 -3.0464 C.2 1 noname 0.0158 3 C2 3.6822 2.3679 -1.7174 C.2 1 noname 0.0269 4 C3 4.3282 3.6699 -3.6914 C.2 1 noname -0.0208 5 C4 2.7832 1.4889 -1.0594 C.2 1 noname 0.0589 6 C5 4.8621 2.8140 -1.0614 C.2 1 noname 0.0158 7 C6 5.4862 4.1079 -3.0333 C.2 1 noname -0.0361 8 C7 2.9161 0.0770 -1.1613 C.2 1 noname 0.1094 9 C8 1.7361 2.0130 -0.2873 C.2 1 noname 0.0091 10 Cl2 5.2841 2.3500 0.5196 Cl 1 noname -0.0766 11 C9 5.7521 3.6800 -1.7253 C.2 1 noname -0.0208 12 O1 3.8501 -0.4038 -1.8453 O.2 1 noname -0.2730 13 N1 2.0271 -0.7608 -0.5203 N.3 1 noname -0.1036 14 C10 0.8261 1.1540 0.3636 C.2 1 noname -0.0141 15 C11 0.9930 -0.2428 0.2277 C.2 1 noname 0.0438 16 C12 2.1510 -2.1858 -0.6222 C.3 1 noname 0.0012 17 C13 -0.2438 1.6411 1.1376 C.2 1 noname -0.0262 18 N2 0.1040 -1.0627 0.8457 N.2 1 noname -0.2333 19 C14 -1.1348 0.7471 1.7517 C.2 1 noname -0.0280 20 C15 -0.9509 -0.6357 1.5868 C.2 1 noname 0.0312 21 N3 -1.8300 -1.4866 2.1768 N.3 1 noname -0.0011 22 C16 -1.8120 -2.8495 2.1438 C.2 1 noname -0.0412 23 C17 -1.3321 -3.6095 1.0539 C.2 1 noname -0.0466 24 C18 -2.3460 -3.5285 3.2549 C.2 1 noname -0.0466 25 C19 -1.3451 -5.0134 1.0969 C.2 1 noname -0.0307 26 C20 -2.3761 -4.9344 3.2909 C.2 1 noname -0.0307 27 C21 -1.8632 -5.6874 2.2209 C.2 1 noname -0.0230 28 O2 -1.9262 -7.0473 2.3160 O.3 1 noname -0.2779 29 C22 -1.0233 -7.9033 1.6071 C.3 1 noname 0.0661 30 C23 -1.4004 -9.3622 1.8981 C.3 1 noname 0.0223 31 N4 -2.7184 -9.6621 1.2921 N.3 1 noname -0.3015 32 C24 -2.5514 -10.0881 -0.1167 C.3 1 noname -0.0046 33 C25 -3.4524 -10.6801 2.0762 C.3 1 noname -0.0046 34 C26 -3.8305 -9.8290 -0.9246 C.3 1 noname -0.0524 35 C27 -4.0695 -10.0530 3.3352 C.3 1 noname -0.0524 36 H1 4.1542 3.9879 -4.6453 H 1 noname 0.0638 37 H2 6.1371 4.7350 -3.5083 H 1 noname 0.0623 38 H3 1.6271 3.0260 -0.1973 H 1 noname 0.0638 39 H4 6.6040 4.0050 -1.2653 H 1 noname 0.0638 40 H5 1.2490 -2.5977 -1.0782 H 1 noname 0.0404 41 H6 2.2720 -2.6167 0.3727 H 1 noname 0.0404 42 H7 3.0060 -2.4897 -1.2292 H 1 noname 0.0404 43 H8 -0.3808 2.6461 1.2547 H 1 noname 0.0631 44 H9 -1.9099 1.1031 2.3127 H 1 noname 0.0656 45 H10 -2.5270 -1.0785 2.7148 H 1 noname 0.1357 46 H11 -0.9781 -3.1484 0.2159 H 1 noname 0.0640 47 H12 -2.7161 -3.0015 4.0469 H 1 noname 0.0640 48 H13 -0.9862 -5.5374 0.3000 H 1 noname 0.0650 49 H14 -2.7661 -5.4104 4.1040 H 1 noname 0.0650 50 H15 -1.0813 -7.7282 0.5331 H 1 noname 0.0585 51 H16 -0.0033 -7.7232 1.9501 H 1 noname 0.0585 52 H17 -0.6334 -10.0271 1.4982 H 1 noname 0.0454 53 H18 -1.4274 -9.4871 2.9812 H 1 noname 0.0454 54 H19 -1.7485 -9.5200 -0.5886 H 1 noname 0.0427 55 H20 -2.2965 -11.1480 -0.1646 H 1 noname 0.0427 56 H21 -4.2695 -11.0931 1.4852 H 1 noname 0.0427 57 H22 -2.7845 -11.4941 2.3612 H 1 noname 0.0427 58 H23 -3.6495 -10.0749 -1.9706 H 1 noname 0.0243 59 H24 -4.6475 -10.4440 -0.5506 H 1 noname 0.0243 60 H25 -4.1055 -8.7760 -0.8465 H 1 noname 0.0243 61 H26 -4.7125 -10.7850 3.8243 H 1 noname 0.0243 62 H27 -3.2885 -9.7490 4.0312 H 1 noname 0.0243 63 H28 -4.6625 -9.1810 3.0583 H 1 noname 0.0243 @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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 37 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 38 1 18 11 39 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 40 1 25 16 41 1 26 16 42 1 27 17 19 2 28 17 43 1 29 18 20 2 30 19 20 1 31 19 44 1 32 20 21 1 33 21 22 1 34 21 45 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 46 1 39 24 26 2 40 24 47 1 41 25 27 2 42 25 48 1 43 26 27 1 44 26 49 1 45 27 28 1 46 28 29 1 47 29 30 1 48 29 50 1 49 29 51 1 50 30 31 1 51 30 52 1 52 30 53 1 53 31 32 1 54 31 33 1 55 32 34 1 56 32 54 1 57 32 55 1 58 33 35 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1