@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3478 71 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.7146 -6.5725 -3.8679 Cl 1 noname -0.0774 2 C1 16.8885 -6.3215 -2.6639 C.2 1 noname 0.0115 3 C2 16.6535 -6.5584 -1.2819 C.2 1 noname 0.0254 4 C3 18.1504 -5.8684 -3.0949 C.2 1 noname -0.0217 5 C4 17.7084 -6.3374 -0.3540 C.2 1 noname 0.0115 6 C5 15.3935 -7.0434 -0.8389 C.2 1 noname 0.0287 7 C6 19.1813 -5.6494 -2.1719 C.2 1 noname -0.0405 8 Cl2 17.5513 -6.6023 1.3179 Cl 1 noname -0.0774 9 C7 18.9613 -5.8824 -0.8079 C.2 1 noname -0.0217 10 C8 15.1414 -8.4303 -0.6999 C.2 1 noname 0.0663 11 C9 14.3605 -6.1324 -0.5379 C.2 1 noname 0.0052 12 N1 13.9175 -8.8392 -0.2748 N.2 1 noname -0.1813 13 N2 16.1253 -9.3162 -1.0018 N.3 1 noname -0.1048 14 C10 13.1085 -6.6003 -0.1048 C.2 1 noname 0.0051 15 C11 12.9065 -7.9902 0.0261 C.2 1 noname 0.0613 16 C12 16.0633 -10.6701 -0.9667 C.2 1 noname 0.0483 17 C13 12.0245 -5.7643 0.2081 C.2 1 noname 0.0304 18 N3 11.7134 -8.4721 0.4422 N.2 1 noname -0.1929 19 O1 15.0183 -11.2680 -0.6187 O.2 1 noname -0.2720 20 N4 17.1632 -11.3980 -1.3277 N.3 1 noname -0.0479 21 N5 10.8505 -6.3053 0.6162 N.2 1 noname -0.2262 22 C14 10.6844 -7.6451 0.7372 C.2 1 noname 0.0981 23 C15 17.1331 -12.8278 -1.2766 C.3 1 noname 0.0042 24 C16 18.3691 -10.7530 -1.7546 C.3 1 noname 0.0042 25 N6 9.5214 -8.1870 1.1352 N.3 1 noname -0.0681 26 C17 17.2071 -13.3317 0.1723 C.3 1 noname -0.0519 27 C18 18.2250 -10.1579 -3.1635 C.3 1 noname -0.0519 28 C19 8.3554 -7.4300 1.4163 C.3 1 noname 0.0041 29 C20 7.2004 -8.3529 1.8413 C.3 1 noname -0.0273 30 C21 6.7714 -9.3218 0.7214 C.3 1 noname -0.0005 31 N7 7.8683 -10.2048 0.2735 N.3 1 noname -0.3006 32 C22 7.5072 -10.8787 -0.9873 C.3 1 noname 0.0111 33 C23 8.2142 -11.2187 1.2915 C.3 1 noname 0.0111 34 C24 8.6921 -11.7216 -1.4822 C.3 1 noname 0.0108 35 C25 9.4011 -12.0586 0.7996 C.3 1 noname 0.0108 36 N8 9.0551 -12.7285 -0.4672 N.3 1 noname -0.3037 37 C26 10.2030 -13.5224 -0.9392 C.3 1 noname -0.0132 38 H1 18.3313 -5.6954 -4.0858 H 1 noname 0.0638 39 H2 20.0932 -5.3214 -2.4918 H 1 noname 0.0623 40 H3 19.7252 -5.7183 -0.1499 H 1 noname 0.0638 41 H4 14.5205 -5.1274 -0.6358 H 1 noname 0.0638 42 H5 16.9702 -8.9391 -1.2887 H 1 noname 0.1400 43 H6 12.1125 -4.7503 0.1302 H 1 noname 0.0848 44 H7 16.2221 -13.2017 -1.7466 H 1 noname 0.0433 45 H8 17.9820 -13.2448 -1.8195 H 1 noname 0.0433 46 H9 18.6460 -9.9649 -1.0516 H 1 noname 0.0433 47 H10 19.1910 -11.4699 -1.7815 H 1 noname 0.0433 48 H11 9.4704 -9.1529 1.2013 H 1 noname 0.1312 49 H12 17.2330 -14.4216 0.1733 H 1 noname 0.0243 50 H13 18.1120 -12.9507 0.6463 H 1 noname 0.0243 51 H14 16.3350 -12.9947 0.7333 H 1 noname 0.0243 52 H15 19.1750 -9.7159 -3.4644 H 1 noname 0.0243 53 H16 17.9600 -10.9468 -3.8674 H 1 noname 0.0243 54 H17 17.4550 -9.3869 -3.1804 H 1 noname 0.0243 55 H18 8.0574 -6.8670 0.5304 H 1 noname 0.0433 56 H19 8.5624 -6.7320 2.2293 H 1 noname 0.0433 57 H20 6.3434 -7.7309 2.0974 H 1 noname 0.0293 58 H21 7.4894 -8.9129 2.7303 H 1 noname 0.0293 59 H22 6.4314 -8.7178 -0.1224 H 1 noname 0.0431 60 H23 5.9324 -9.9247 1.0725 H 1 noname 0.0431 61 H24 6.6402 -11.5236 -0.8372 H 1 noname 0.0443 62 H25 7.2702 -10.1337 -1.7482 H 1 noname 0.0443 63 H26 7.3602 -11.8706 1.4815 H 1 noname 0.0443 64 H27 8.5061 -10.7356 2.2225 H 1 noname 0.0443 65 H28 8.4051 -12.2225 -2.4081 H 1 noname 0.0443 66 H29 9.5401 -11.0626 -1.6832 H 1 noname 0.0443 67 H30 9.6360 -12.8085 1.5566 H 1 noname 0.0443 68 H31 10.2670 -11.4086 0.6616 H 1 noname 0.0443 69 H32 10.4629 -14.2723 -0.1922 H 1 noname 0.0394 70 H33 9.9409 -14.0304 -1.8681 H 1 noname 0.0394 71 H34 11.0669 -12.8784 -1.1151 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 38 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 39 1 14 9 40 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 41 1 19 12 15 1 20 13 16 1 21 13 42 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 43 1 29 18 22 1 30 20 23 1 31 20 24 1 32 21 22 2 33 22 25 1 34 23 26 1 35 23 44 1 36 23 45 1 37 24 27 1 38 24 46 1 39 24 47 1 40 25 28 1 41 25 48 1 42 26 49 1 43 26 50 1 44 26 51 1 45 27 52 1 46 27 53 1 47 27 54 1 48 28 29 1 49 28 55 1 50 28 56 1 51 29 30 1 52 29 57 1 53 29 58 1 54 30 31 1 55 30 59 1 56 30 60 1 57 31 32 1 58 31 33 1 59 32 34 1 60 32 61 1 61 32 62 1 62 33 35 1 63 33 63 1 64 33 64 1 65 34 36 1 66 34 65 1 67 34 66 1 68 35 36 1 69 35 67 1 70 35 68 1 71 36 37 1 72 37 69 1 73 37 70 1 74 37 71 1 @SUBSTRUCTURE 1 noname 1