@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446430 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0114 -12.7081 4.0758 Cl 1 noname -0.0784 2 C1 4.4204 -11.7760 4.2258 C.2 1 noname 0.0019 3 C2 5.1833 -11.6540 5.4198 C.2 1 noname 0.0183 4 C3 4.7243 -10.9610 3.1148 C.2 1 noname 0.0146 5 N1 5.1003 -12.3700 6.5829 N.3 1 noname 0.0113 6 C4 6.1493 -10.6320 5.4829 C.2 1 noname -0.0329 7 C5 5.7583 -9.9999 3.1469 C.2 1 noname -0.0252 8 C6 4.6702 -13.6339 6.8299 C.2 1 noname 0.0267 9 C7 6.4342 -9.8239 4.3729 C.2 1 noname -0.0141 10 C8 6.0622 -9.1579 2.0349 C.2 1 noname 0.0110 11 N2 4.4102 -14.5549 5.8559 N.2 1 noname -0.2873 12 C9 4.5792 -14.0299 8.1809 C.2 1 noname -0.0214 13 O1 6.6952 -8.1028 2.2800 O.2 1 noname -0.2953 14 N3 5.7192 -9.3619 0.7160 N.3 1 noname -0.0681 15 C10 4.0281 -15.8388 6.0930 C.2 1 noname 0.0020 16 C11 4.1832 -15.3468 8.4530 C.2 1 noname 0.0285 17 C12 5.4641 -10.6418 0.1250 C.3 1 noname 0.0076 18 C13 5.6581 -8.2628 -0.1999 C.3 1 noname 0.0076 19 C14 3.9091 -16.2427 7.4280 C.2 1 noname -0.0587 20 N4 3.9981 -15.9747 9.6230 N.3 1 noname -0.0276 21 C15 6.4191 -10.9028 -1.0529 C.3 1 noname -0.0241 22 C16 6.6641 -8.4458 -1.3429 C.3 1 noname -0.0241 23 C17 3.5481 -17.4457 8.0151 C.2 1 noname -0.0218 24 C18 3.6111 -17.2477 9.3971 C.2 1 noname -0.0901 25 C19 6.4001 -9.7647 -2.0948 C.3 1 noname 0.0115 26 C20 3.3250 -18.1896 10.3971 C.2 1 noname 0.0181 27 N5 7.4160 -9.9907 -3.1578 N.3 1 noname -0.3062 28 C21 2.9370 -19.5156 10.2511 C.2 1 noname 0.0331 29 C22 3.3680 -17.9926 11.7692 C.2 1 noname -0.0686 30 C23 7.1850 -11.2657 -3.8697 C.3 1 noname -0.0133 31 C24 7.4090 -8.9007 -4.1567 C.3 1 noname -0.0133 32 N6 2.7650 -20.0556 11.4692 N.2 1 noname -0.2937 33 N7 3.0209 -19.1496 12.3602 N.3 1 noname -0.0269 34 C25 2.9369 -19.3775 13.7562 C.3 1 noname -0.0377 35 H1 4.1383 -11.0289 2.2809 H 1 noname 0.0646 36 H2 5.4812 -11.9259 7.3569 H 1 noname 0.1357 37 H3 6.6822 -10.4869 6.3419 H 1 noname 0.0640 38 H4 7.1612 -9.1119 4.4629 H 1 noname 0.0631 39 H5 4.7862 -13.3798 8.9400 H 1 noname 0.0676 40 H6 3.8401 -16.4817 5.3230 H 1 noname 0.0847 41 H7 5.6271 -11.4658 0.8150 H 1 noname 0.0436 42 H8 4.4341 -10.6758 -0.2328 H 1 noname 0.0436 43 H9 5.8561 -7.3028 0.2790 H 1 noname 0.0436 44 H10 4.6531 -8.2188 -0.6238 H 1 noname 0.0436 45 H11 4.1221 -15.5747 10.4981 H 1 noname 0.1528 46 H12 6.1121 -11.8377 -1.5208 H 1 noname 0.0296 47 H13 7.4331 -11.0157 -0.6678 H 1 noname 0.0296 48 H14 6.5520 -7.5997 -2.0198 H 1 noname 0.0296 49 H15 7.6770 -8.4487 -0.9378 H 1 noname 0.0296 50 H16 3.2860 -18.3046 7.5291 H 1 noname 0.0650 51 H17 5.4060 -9.7197 -2.5427 H 1 noname 0.0467 52 H18 2.8040 -20.0056 9.3652 H 1 noname 0.0863 53 H19 3.6150 -17.1256 12.2472 H 1 noname 0.0816 54 H20 6.1559 -11.3206 -4.2277 H 1 noname 0.0394 55 H21 7.3849 -12.1066 -3.2067 H 1 noname 0.0394 56 H22 7.8619 -11.3496 -4.7207 H 1 noname 0.0394 57 H23 7.7779 -7.9786 -3.7097 H 1 noname 0.0394 58 H24 6.3989 -8.7396 -4.5377 H 1 noname 0.0394 59 H25 8.0679 -9.1476 -4.9897 H 1 noname 0.0394 60 H26 3.1889 -18.4765 14.3203 H 1 noname 0.0453 61 H27 1.9219 -19.6825 14.0113 H 1 noname 0.0453 62 H28 3.6289 -20.1735 14.0333 H 1 noname 0.0453 @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 35 1 8 5 8 1 9 5 36 1 10 6 9 2 11 6 37 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 38 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 39 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 40 1 26 16 20 1 27 16 19 1 28 17 21 1 29 17 41 1 30 17 42 1 31 18 22 1 32 18 43 1 33 18 44 1 34 19 23 1 35 20 24 1 36 20 45 1 37 21 25 1 38 21 46 1 39 21 47 1 40 22 25 1 41 22 48 1 42 22 49 1 43 23 24 2 44 23 50 1 45 24 26 1 46 25 27 1 47 25 51 1 48 26 28 1 49 26 29 2 50 27 30 1 51 27 31 1 52 28 32 2 53 28 52 1 54 29 33 1 55 29 53 1 56 30 54 1 57 30 55 1 58 30 56 1 59 31 57 1 60 31 58 1 61 31 59 1 62 32 33 1 63 33 34 1 64 34 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1