@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3474 75 79 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1637 1.7183 0.7232 Cl 1 noname -0.0774 2 C1 4.0086 2.2794 -0.8747 C.2 1 noname 0.0115 3 C2 2.8015 2.1915 -1.6217 C.2 1 noname 0.0254 4 C3 5.1556 2.8515 -1.4587 C.2 1 noname -0.0217 5 C4 2.7764 2.6785 -2.9577 C.2 1 noname 0.0115 6 C5 1.6394 1.6175 -1.0416 C.2 1 noname 0.0287 7 C6 5.1186 3.3326 -2.7737 C.2 1 noname -0.0405 8 Cl2 1.3963 2.6136 -3.9487 Cl 1 noname -0.0774 9 C7 3.9354 3.2456 -3.5197 C.2 1 noname -0.0217 10 C8 1.3643 0.2314 -1.1345 C.2 1 noname 0.0663 11 C9 0.7333 2.4466 -0.3485 C.2 1 noname 0.0052 12 N1 0.2452 -0.2554 -0.5334 N.2 1 noname -0.1814 13 N2 2.2223 -0.5875 -1.8005 N.3 1 noname -0.1055 14 C10 -0.4068 1.8966 0.2615 C.2 1 noname 0.0051 15 C11 -0.6318 0.5086 0.1575 C.2 1 noname 0.0613 16 C12 2.0772 -1.9105 -2.0405 C.2 1 noname 0.0451 17 C13 -1.3429 2.6447 0.9916 C.2 1 noname 0.0304 18 N3 -1.7009 -0.0583 0.7626 N.2 1 noname -0.1929 19 O1 3.0122 -2.4714 -2.6524 O.2 1 noname -0.2732 20 N4 0.9761 -2.6175 -1.6964 N.3 1 noname -0.0553 21 N5 -2.3910 2.0197 1.5806 N.2 1 noname -0.2262 22 C14 -2.5790 0.6827 1.4807 C.2 1 noname 0.0981 23 C15 0.7791 -3.9915 -1.9984 C.3 1 noname 0.0153 24 N6 -3.6221 0.1307 2.1308 N.3 1 noname -0.0681 25 C16 0.3340 -4.7315 -0.7243 C.3 1 noname -0.0373 26 C17 -0.3129 -4.0944 -3.0734 C.3 1 noname -0.0373 27 C18 -3.9141 -1.2612 2.1439 C.3 1 noname 0.0041 28 C19 0.0139 -6.2015 -1.0383 C.3 1 noname -0.0518 29 C20 -0.6250 -5.5644 -3.3924 C.3 1 noname -0.0518 30 C21 -5.3782 -1.4992 1.7469 C.3 1 noname -0.0273 31 C22 -1.0720 -6.3014 -2.1213 C.3 1 noname -0.0532 32 C23 -5.6743 -1.0341 0.3099 C.3 1 noname -0.0005 33 N7 -4.8183 -1.6871 -0.7050 N.3 1 noname -0.3006 34 C24 -5.0434 -1.0200 -2.0051 C.3 1 noname 0.0111 35 C25 -5.1304 -3.1291 -0.8160 C.3 1 noname 0.0111 36 C26 -4.2274 -1.6930 -3.1171 C.3 1 noname 0.0108 37 C27 -4.3244 -3.7841 -1.9480 C.3 1 noname 0.0108 38 N8 -4.6285 -3.1060 -3.2200 N.3 1 noname -0.3037 39 C28 -3.9315 -3.7530 -4.3441 C.3 1 noname -0.0132 40 H1 6.0276 2.9225 -0.9306 H 1 noname 0.0638 41 H2 5.9545 3.7456 -3.1897 H 1 noname 0.0623 42 H3 3.9294 3.5997 -4.4777 H 1 noname 0.0638 43 H4 0.9102 3.4507 -0.2754 H 1 noname 0.0638 44 H5 3.0283 -0.1794 -2.1515 H 1 noname 0.1400 45 H6 -1.2339 3.6548 1.0957 H 1 noname 0.0848 46 H7 0.2540 -2.1464 -1.2533 H 1 noname 0.1326 47 H8 1.6921 -4.4574 -2.3773 H 1 noname 0.0469 48 H9 -4.1911 0.7217 2.6479 H 1 noname 0.1312 49 H10 -0.5559 -4.2504 -0.3132 H 1 noname 0.0282 50 H11 1.1330 -4.6894 0.0157 H 1 noname 0.0282 51 H12 -1.2150 -3.5994 -2.7143 H 1 noname 0.0282 52 H13 0.0270 -3.5954 -3.9824 H 1 noname 0.0282 53 H14 -3.7702 -1.6312 3.1590 H 1 noname 0.0433 54 H15 -3.2651 -1.8282 1.4729 H 1 noname 0.0433 55 H16 0.9189 -6.7015 -1.3852 H 1 noname 0.0267 56 H17 -0.3370 -6.6934 -0.1302 H 1 noname 0.0267 57 H18 0.2669 -6.0454 -3.7973 H 1 noname 0.0267 58 H19 -1.4210 -5.6124 -4.1353 H 1 noname 0.0267 59 H20 -6.0243 -0.9481 2.4320 H 1 noname 0.0293 60 H21 -5.6073 -2.5602 1.8460 H 1 noname 0.0293 61 H22 -1.9982 -5.8594 -1.7512 H 1 noname 0.0266 62 H23 -1.2501 -7.3504 -2.3572 H 1 noname 0.0266 63 H24 -5.5153 0.0449 0.2700 H 1 noname 0.0431 64 H25 -6.7254 -1.2310 0.0899 H 1 noname 0.0431 65 H26 -6.1015 -1.0630 -2.2710 H 1 noname 0.0443 66 H27 -4.7374 0.0240 -1.9350 H 1 noname 0.0443 67 H28 -4.8724 -3.6351 0.1140 H 1 noname 0.0443 68 H29 -6.1945 -3.2701 -1.0139 H 1 noname 0.0443 69 H30 -4.4294 -1.1819 -4.0591 H 1 noname 0.0443 70 H31 -3.1624 -1.6110 -2.8880 H 1 noname 0.0443 71 H32 -4.6035 -4.8361 -2.0150 H 1 noname 0.0443 72 H33 -3.2594 -3.7131 -1.7199 H 1 noname 0.0443 73 H34 -4.2095 -4.8061 -4.3930 H 1 noname 0.0394 74 H35 -4.2226 -3.2710 -5.2771 H 1 noname 0.0394 75 H36 -2.8525 -3.6720 -4.2240 H 1 noname 0.0394 @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 40 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 41 1 14 9 42 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 43 1 19 12 15 1 20 13 16 1 21 13 44 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 45 1 29 18 22 1 30 20 23 1 31 20 46 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 47 1 37 24 27 1 38 24 48 1 39 25 28 1 40 25 49 1 41 25 50 1 42 26 29 1 43 26 51 1 44 26 52 1 45 27 30 1 46 27 53 1 47 27 54 1 48 28 31 1 49 28 55 1 50 28 56 1 51 29 31 1 52 29 57 1 53 29 58 1 54 30 32 1 55 30 59 1 56 30 60 1 57 31 61 1 58 31 62 1 59 32 33 1 60 32 63 1 61 32 64 1 62 33 34 1 63 33 35 1 64 34 36 1 65 34 65 1 66 34 66 1 67 35 37 1 68 35 67 1 69 35 68 1 70 36 38 1 71 36 69 1 72 36 70 1 73 37 38 1 74 37 71 1 75 37 72 1 76 38 39 1 77 39 73 1 78 39 74 1 79 39 75 1 @SUBSTRUCTURE 1 noname 1