@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3451 71 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.2361 1.9813 1.2605 Cl 1 noname -0.0774 2 C1 4.3680 2.4214 -0.3764 C.2 1 noname 0.0115 3 C2 3.3210 2.2414 -1.3234 C.2 1 noname 0.0254 4 C3 5.5970 2.9754 -0.7823 C.2 1 noname -0.0217 5 C4 3.5410 2.6254 -2.6753 C.2 1 noname 0.0115 6 C5 2.0789 1.6765 -0.9253 C.2 1 noname 0.0287 7 C6 5.8019 3.3505 -2.1173 C.2 1 noname -0.0405 8 Cl2 2.3679 2.4675 -3.8953 Cl 1 noname -0.0774 9 C7 4.7799 3.1755 -3.0582 C.2 1 noname -0.0217 10 C8 1.7609 0.3185 -1.1732 C.2 1 noname 0.0663 11 C9 1.1289 2.4865 -0.2672 C.2 1 noname 0.0052 12 N1 0.5588 -0.1594 -0.7552 N.2 1 noname -0.1814 13 N2 2.6599 -0.4853 -1.8032 N.3 1 noname -0.1054 14 C10 -0.1011 1.9465 0.1448 C.2 1 noname 0.0050 15 C11 -0.3681 0.5866 -0.1111 C.2 1 noname 0.0613 16 C12 2.4958 -1.7813 -2.1591 C.2 1 noname 0.0457 17 C13 -1.0981 2.6806 0.8068 C.2 1 noname 0.0304 18 N3 -1.5352 0.0286 0.2859 N.2 1 noname -0.1929 19 O1 3.4848 -2.3402 -2.6801 O.2 1 noname -0.2730 20 N4 1.3337 -2.4572 -1.9931 N.3 1 noname -0.0539 21 N5 -2.2502 2.0686 1.1779 N.2 1 noname -0.2262 22 C14 -2.4783 0.7567 0.9310 C.2 1 noname 0.0981 23 C15 1.0997 -3.8182 -2.3360 C.3 1 noname 0.0182 24 N6 -3.6403 0.2107 1.3331 N.3 1 noname -0.0682 25 C16 1.9726 -4.7612 -1.4860 C.3 1 noname -0.0469 26 C17 -0.3793 -4.0942 -2.0140 C.3 1 noname -0.0469 27 C18 1.3227 -4.0881 -3.8360 C.3 1 noname -0.0469 28 C19 -3.9494 -1.1611 1.1531 C.3 1 noname 0.0029 29 C20 -5.3795 -1.4361 1.6422 C.3 1 noname -0.0389 30 C21 -5.6985 -2.9391 1.7132 C.3 1 noname -0.0392 31 C22 -5.5666 -3.6511 0.3522 C.3 1 noname -0.0018 32 N7 -4.1626 -4.0180 0.0393 N.3 1 noname -0.3038 33 C23 -3.7787 -5.2400 0.7853 C.3 1 noname -0.0046 34 C24 -4.0016 -4.2380 -1.4166 C.3 1 noname -0.0046 35 C25 -2.2537 -5.3759 0.8874 C.3 1 noname -0.0524 36 C26 -3.8337 -2.9089 -2.1655 C.3 1 noname -0.0524 37 H1 6.3560 3.1095 -0.1113 H 1 noname 0.0638 38 H2 6.6959 3.7495 -2.4033 H 1 noname 0.0623 39 H3 4.9479 3.4546 -4.0272 H 1 noname 0.0638 40 H4 1.3358 3.4716 -0.0842 H 1 noname 0.0638 41 H5 3.5168 -0.0923 -2.0241 H 1 noname 0.1400 42 H6 -0.9632 3.6706 1.0159 H 1 noname 0.0848 43 H7 0.5907 -1.9702 -1.6060 H 1 noname 0.1329 44 H8 -4.2884 0.7838 1.7721 H 1 noname 0.1312 45 H9 1.7046 -5.7981 -1.6919 H 1 noname 0.0249 46 H10 3.0256 -4.6152 -1.7249 H 1 noname 0.0249 47 H11 1.8146 -4.5552 -0.4269 H 1 noname 0.0249 48 H12 -0.6143 -5.1411 -2.2069 H 1 noname 0.0249 49 H13 -0.5783 -3.8701 -0.9649 H 1 noname 0.0249 50 H14 -1.0153 -3.4661 -2.6379 H 1 noname 0.0249 51 H15 1.0036 -5.1021 -4.0790 H 1 noname 0.0249 52 H16 0.7426 -3.3801 -4.4290 H 1 noname 0.0249 53 H17 2.3776 -3.9841 -4.0890 H 1 noname 0.0249 54 H18 -3.2444 -1.7761 1.7161 H 1 noname 0.0433 55 H19 -3.8834 -1.4121 0.0952 H 1 noname 0.0433 56 H20 -6.0866 -0.9481 0.9702 H 1 noname 0.0280 57 H21 -5.4995 -1.0161 2.6412 H 1 noname 0.0280 58 H22 -6.7296 -3.0431 2.0513 H 1 noname 0.0280 59 H23 -5.0495 -3.4031 2.4532 H 1 noname 0.0280 60 H24 -6.1806 -4.5541 0.3653 H 1 noname 0.0430 61 H25 -5.9696 -2.9870 -0.4126 H 1 noname 0.0430 62 H26 -4.1647 -5.2009 1.8024 H 1 noname 0.0427 63 H27 -4.1907 -6.1270 0.3004 H 1 noname 0.0427 64 H28 -3.1087 -4.8290 -1.6155 H 1 noname 0.0427 65 H29 -4.8627 -4.7760 -1.8176 H 1 noname 0.0427 66 H30 -2.0098 -6.1629 1.6015 H 1 noname 0.0243 67 H31 -1.8307 -5.6379 -0.0805 H 1 noname 0.0243 68 H32 -1.8238 -4.4338 1.2315 H 1 noname 0.0243 69 H33 -3.6637 -3.1109 -3.2235 H 1 noname 0.0243 70 H34 -4.7278 -2.2949 -2.0605 H 1 noname 0.0243 71 H35 -2.9747 -2.3699 -1.7634 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 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 26 1 36 23 27 1 37 24 28 1 38 24 44 1 39 25 45 1 40 25 46 1 41 25 47 1 42 26 48 1 43 26 49 1 44 26 50 1 45 27 51 1 46 27 52 1 47 27 53 1 48 28 29 1 49 28 54 1 50 28 55 1 51 29 30 1 52 29 56 1 53 29 57 1 54 30 31 1 55 30 58 1 56 30 59 1 57 31 32 1 58 31 60 1 59 31 61 1 60 32 33 1 61 32 34 1 62 33 35 1 63 33 62 1 64 33 63 1 65 34 36 1 66 34 64 1 67 34 65 1 68 35 66 1 69 35 67 1 70 35 68 1 71 36 69 1 72 36 70 1 73 36 71 1 @SUBSTRUCTURE 1 noname 1