@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3470 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0402 1.2510 -3.5773 Cl 1 noname -0.0774 2 C1 3.8421 2.1391 -2.3694 C.2 1 noname 0.0115 3 C2 3.3370 2.2961 -1.0484 C.2 1 noname 0.0254 4 C3 5.0660 2.7341 -2.7293 C.2 1 noname -0.0217 5 C4 4.0860 3.0531 -0.1074 C.2 1 noname 0.0115 6 C5 2.1100 1.6882 -0.6733 C.2 1 noname 0.0287 7 C6 5.7949 3.4821 -1.7943 C.2 1 noname -0.0405 8 Cl2 3.5949 3.2912 1.5025 Cl 1 noname -0.0774 9 C7 5.3069 3.6412 -0.4903 C.2 1 noname -0.0217 10 C8 2.0550 0.3493 -0.2143 C.2 1 noname 0.0663 11 C9 0.9100 2.4282 -0.7613 C.2 1 noname 0.0052 12 N1 0.8490 -0.1746 0.1216 N.2 1 noname -0.1814 13 N2 3.1949 -0.3866 -0.1042 N.3 1 noname -0.1055 14 C10 -0.3139 1.8423 -0.3962 C.2 1 noname 0.0051 15 C11 -0.3169 0.5053 0.0507 C.2 1 noname 0.0613 16 C12 3.3058 -1.6705 0.3177 C.2 1 noname 0.0453 17 C13 -1.5539 2.5004 -0.4401 C.2 1 noname 0.0304 18 N3 -1.4690 -0.0965 0.4127 N.2 1 noname -0.1929 19 O1 4.4627 -2.1414 0.3688 O.2 1 noname -0.2731 20 N4 2.2458 -2.4374 0.6688 N.3 1 noname -0.0548 21 N5 -2.6800 1.8464 -0.0591 N.2 1 noname -0.2262 22 C14 -2.6520 0.5604 0.3648 C.2 1 noname 0.0981 23 C15 2.3298 -3.7763 1.1388 C.3 1 noname 0.0218 24 N6 -3.7910 -0.0465 0.7488 N.3 1 noname -0.0681 25 C16 1.6948 -3.8753 2.4258 C.2 1 noname -0.0858 26 C17 -3.8090 -1.3884 1.2098 C.3 1 noname 0.0041 27 C18 0.3867 -3.6592 2.5799 C.2 1 noname -0.0933 28 C19 -5.2120 -1.7703 1.7028 C.3 1 noname -0.0273 29 C20 -5.2451 -3.2293 2.1929 C.3 1 noname -0.0005 30 N7 -4.1452 -3.5452 3.1309 N.3 1 noname -0.3006 31 C21 -4.1273 -4.9961 3.4059 C.3 1 noname 0.0111 32 C22 -4.2852 -2.8072 4.4029 C.3 1 noname 0.0111 33 C23 -2.9704 -5.3450 4.3530 C.3 1 noname 0.0108 34 C24 -3.1173 -3.1531 5.3389 C.3 1 noname 0.0108 35 N8 -3.1144 -4.6010 5.6180 N.3 1 noname -0.3037 36 C25 -2.0075 -4.9350 6.5300 C.3 1 noname -0.0132 37 H1 5.4399 2.6282 -3.6732 H 1 noname 0.0638 38 H2 6.6808 3.9102 -2.0622 H 1 noname 0.0623 39 H3 5.8538 4.1882 0.1776 H 1 noname 0.0638 40 H4 0.9290 3.3962 -1.0902 H 1 noname 0.0638 41 H5 4.0238 0.0534 -0.3452 H 1 noname 0.1400 42 H6 -1.6160 3.4704 -0.7531 H 1 noname 0.0848 43 H7 1.3618 -2.0463 0.5988 H 1 noname 0.1327 44 H8 1.8158 -4.4302 0.4329 H 1 noname 0.0477 45 H9 3.3667 -4.1103 1.2279 H 1 noname 0.0477 46 H10 -4.6190 0.4574 0.7228 H 1 noname 0.1312 47 H11 2.2447 -4.0922 3.2199 H 1 noname 0.0583 48 H12 -3.1021 -1.4973 2.0348 H 1 noname 0.0433 49 H13 -3.5171 -2.0593 0.3989 H 1 noname 0.0433 50 H14 -0.0232 -3.7242 3.4789 H 1 noname 0.0535 51 H15 -0.1812 -3.4332 1.7999 H 1 noname 0.0535 52 H16 -5.9250 -1.6593 0.8849 H 1 noname 0.0293 53 H17 -5.5061 -1.1033 2.5139 H 1 noname 0.0293 54 H18 -5.1562 -3.8732 1.3160 H 1 noname 0.0431 55 H19 -6.2091 -3.4232 2.6669 H 1 noname 0.0431 56 H20 -5.0703 -5.3040 3.8630 H 1 noname 0.0443 57 H21 -3.9903 -5.5440 2.4730 H 1 noname 0.0443 58 H22 -5.2273 -3.0661 4.8889 H 1 noname 0.0443 59 H23 -4.2633 -1.7332 4.2180 H 1 noname 0.0443 60 H24 -2.9934 -6.4170 4.5560 H 1 noname 0.0443 61 H25 -2.0234 -5.0950 3.8710 H 1 noname 0.0443 62 H26 -3.2394 -2.5991 6.2700 H 1 noname 0.0443 63 H27 -2.1784 -2.8541 4.8670 H 1 noname 0.0443 64 H28 -2.1335 -4.3979 7.4710 H 1 noname 0.0394 65 H29 -2.0136 -6.0059 6.7370 H 1 noname 0.0394 66 H30 -1.0496 -4.6609 6.0870 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 37 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 38 1 14 9 39 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 40 1 19 12 15 1 20 13 16 1 21 13 41 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 42 1 29 18 22 1 30 20 23 1 31 20 43 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 44 1 36 23 45 1 37 24 26 1 38 24 46 1 39 25 27 2 40 25 47 1 41 26 28 1 42 26 48 1 43 26 49 1 44 27 50 1 45 27 51 1 46 28 29 1 47 28 52 1 48 28 53 1 49 29 30 1 50 29 54 1 51 29 55 1 52 30 31 1 53 30 32 1 54 31 33 1 55 31 56 1 56 31 57 1 57 32 34 1 58 32 58 1 59 32 59 1 60 33 35 1 61 33 60 1 62 33 61 1 63 34 35 1 64 34 62 1 65 34 63 1 66 35 36 1 67 36 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1