@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4185 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.4729 1.1646 0.6270 Cl 1 noname -0.0766 2 C1 5.0349 1.8807 2.1050 C.2 1 noname 0.0158 3 C2 3.7258 1.7957 2.6560 C.2 1 noname 0.0269 4 C3 6.0418 2.5857 2.7911 C.2 1 noname -0.0208 5 C4 2.7008 1.0848 1.9781 C.2 1 noname 0.0579 6 C5 3.4578 2.4308 3.9011 C.2 1 noname 0.0158 7 C6 5.7668 3.2078 4.0171 C.2 1 noname -0.0362 8 C7 2.4868 -0.3021 2.1871 C.2 1 noname 0.1043 9 C8 1.8628 1.7628 1.0811 C.2 1 noname 0.0092 10 Cl2 1.9357 2.3978 4.6581 Cl 1 noname -0.0766 11 C9 4.4807 3.1308 4.5681 C.2 1 noname -0.0208 12 O1 3.2357 -0.9130 2.9872 O.2 1 noname -0.2741 13 N1 1.4727 -0.9751 1.5272 N.3 1 noname -0.1268 14 C10 0.8277 1.0819 0.4112 C.2 1 noname -0.0128 15 C11 0.6337 -0.3030 0.6422 C.2 1 noname 0.0067 16 C12 1.2917 -2.3820 1.7662 C.3 1 noname -0.0003 17 C13 -0.0212 1.7629 -0.4816 C.2 1 noname 0.0119 18 C14 -0.4202 -0.9510 -0.0426 C.2 1 noname 0.0000 19 N2 -1.0172 1.0910 -1.1026 N.2 1 noname -0.2571 20 C15 -1.2553 -0.2329 -0.9156 C.2 1 noname 0.0334 21 N3 -2.2624 -0.8949 -1.5425 N.3 1 noname -0.0010 22 C16 -3.1844 -0.3658 -2.3905 C.2 1 noname -0.0413 23 C17 -3.5885 -1.1458 -3.4914 C.2 1 noname -0.0466 24 C18 -3.7994 0.8881 -2.1835 C.2 1 noname -0.0466 25 C19 -4.5725 -0.6768 -4.3794 C.2 1 noname -0.0308 26 C20 -4.7785 1.3582 -3.0744 C.2 1 noname -0.0308 27 C21 -5.1755 0.5822 -4.1773 C.2 1 noname -0.0230 28 O2 -6.1356 1.1072 -4.9933 O.3 1 noname -0.2788 29 C22 -6.7206 0.3683 -6.0693 C.3 1 noname 0.0546 30 C23 -7.7377 1.2563 -6.8012 C.3 1 noname -0.0162 31 C24 -7.0587 2.5064 -7.3841 C.3 1 noname 0.0004 32 N4 -5.9748 2.1164 -8.3131 N.3 1 noname -0.3037 33 C25 -6.5208 1.8485 -9.6620 C.3 1 noname -0.0046 34 C26 -4.9138 3.1465 -8.3560 C.3 1 noname -0.0046 35 C27 -5.5889 0.9195 -10.4499 C.3 1 noname -0.0524 36 C28 -3.9949 3.0196 -7.1330 C.3 1 noname -0.0524 37 H1 6.9848 2.6538 2.4051 H 1 noname 0.0638 38 H2 6.5018 3.7178 4.5061 H 1 noname 0.0623 39 H3 2.0017 2.7619 0.9172 H 1 noname 0.0638 40 H4 4.2997 3.5908 5.4631 H 1 noname 0.0638 41 H5 1.4116 -2.9319 0.8312 H 1 noname 0.0403 42 H6 0.2916 -2.5630 2.1633 H 1 noname 0.0403 43 H7 2.0086 -2.7889 2.4823 H 1 noname 0.0403 44 H8 0.1017 2.7599 -0.6636 H 1 noname 0.0846 45 H9 -0.5933 -1.9459 0.0984 H 1 noname 0.0673 46 H10 -2.3134 -1.8508 -1.3915 H 1 noname 0.1357 47 H11 -3.1655 -2.0607 -3.6504 H 1 noname 0.0640 48 H12 -3.5445 1.4591 -1.3784 H 1 noname 0.0640 49 H13 -4.8475 -1.2577 -5.1713 H 1 noname 0.0650 50 H14 -5.2126 2.2682 -2.9143 H 1 noname 0.0650 51 H15 -5.9507 0.0503 -6.7752 H 1 noname 0.0572 52 H16 -7.2367 -0.5106 -5.6782 H 1 noname 0.0572 53 H17 -8.2047 0.6824 -7.6011 H 1 noname 0.0303 54 H18 -8.5097 1.5694 -6.0972 H 1 noname 0.0303 55 H19 -7.8018 3.1184 -7.9001 H 1 noname 0.0431 56 H20 -6.6658 3.0884 -6.5501 H 1 noname 0.0431 57 H21 -7.4859 1.3485 -9.5840 H 1 noname 0.0427 58 H22 -6.6599 2.7835 -10.2079 H 1 noname 0.0427 59 H23 -4.2949 3.0176 -9.2430 H 1 noname 0.0427 60 H24 -5.3529 4.1455 -8.3870 H 1 noname 0.0427 61 H25 -6.0479 0.6766 -11.4079 H 1 noname 0.0243 62 H26 -4.6289 1.4016 -10.6289 H 1 noname 0.0243 63 H27 -5.4309 -0.0003 -9.8849 H 1 noname 0.0243 64 H28 -3.1599 3.7136 -7.2359 H 1 noname 0.0243 65 H29 -4.5390 3.2516 -6.2190 H 1 noname 0.0243 66 H30 -3.6090 2.0016 -7.0729 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 37 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 38 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 39 1 18 11 40 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 41 1 25 16 42 1 26 16 43 1 27 17 19 2 28 17 44 1 29 18 20 2 30 18 45 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 46 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 47 1 39 24 26 2 40 24 48 1 41 25 27 2 42 25 49 1 43 26 27 1 44 26 50 1 45 27 28 1 46 28 29 1 47 29 30 1 48 29 51 1 49 29 52 1 50 30 31 1 51 30 53 1 52 30 54 1 53 31 32 1 54 31 55 1 55 31 56 1 56 32 33 1 57 32 34 1 58 33 35 1 59 33 57 1 60 33 58 1 61 34 36 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1