@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3496 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.6619 -6.8203 -3.8549 Cl 1 noname -0.0774 2 C1 16.7689 -6.1672 -2.7418 C.2 1 noname 0.0114 3 C2 16.5489 -6.1471 -1.3357 C.2 1 noname 0.0254 4 C3 17.9509 -5.6211 -3.2778 C.2 1 noname -0.0217 5 C4 17.5399 -5.5721 -0.4916 C.2 1 noname 0.0114 6 C5 15.3668 -6.7101 -0.7826 C.2 1 noname 0.0273 7 C6 18.9169 -5.0530 -2.4367 C.2 1 noname -0.0406 8 Cl2 17.4088 -5.5150 1.2025 Cl 1 noname -0.0774 9 C7 18.7119 -5.0279 -1.0506 C.2 1 noname -0.0217 10 C8 15.2007 -8.1101 -0.6445 C.2 1 noname 0.0656 11 C9 14.3217 -5.8600 -0.3575 C.2 1 noname 0.0048 12 N1 14.0436 -8.5861 -0.1155 N.2 1 noname -0.1828 13 N2 16.1847 -8.9561 -1.0545 N.3 1 noname -0.1078 14 C10 13.1415 -6.3990 0.1835 C.2 1 noname 0.0041 15 C11 13.0245 -7.7990 0.2945 C.2 1 noname 0.0610 16 C12 16.1726 -10.3091 -0.9785 C.2 1 noname 0.1377 17 C13 12.0524 -5.6309 0.6256 C.2 1 noname 0.0302 18 N3 11.9014 -8.3540 0.8016 N.2 1 noname -0.1929 19 O1 15.2355 -10.9461 -0.4444 O.2 1 noname -0.2732 20 C14 17.3087 -11.0602 -1.5334 C.3 1 noname 0.0467 21 N4 10.9513 -6.2449 1.1267 N.2 1 noname -0.2263 22 C15 10.8633 -7.5938 1.2197 C.2 1 noname 0.0981 23 C16 16.9176 -11.8741 -2.7055 C.2 1 noname -0.0512 24 N5 9.7411 -8.1528 1.7167 N.3 1 noname -0.0681 25 C17 16.0845 -13.0032 -2.5514 C.2 1 noname -0.0548 26 C18 17.3825 -11.5401 -3.9945 C.2 1 noname -0.0548 27 C19 9.5581 -9.5579 1.8318 C.3 1 noname 0.0041 28 C20 15.7144 -13.7771 -3.6644 C.2 1 noname -0.0599 29 C21 17.0145 -12.3130 -5.1095 C.2 1 noname -0.0599 30 C22 10.4310 -10.1568 2.9509 C.3 1 noname -0.0273 31 C23 16.1804 -13.4321 -4.9444 C.2 1 noname -0.0615 32 C24 10.3320 -11.6909 2.9669 C.3 1 noname -0.0005 33 N6 10.7429 -12.2969 1.6809 N.3 1 noname -0.3006 34 C25 10.3549 -13.7219 1.6660 C.3 1 noname 0.0111 35 C26 12.2020 -12.1798 1.4689 C.3 1 noname 0.0111 36 C27 10.7518 -14.3689 0.3319 C.3 1 noname 0.0108 37 C28 12.6129 -12.8518 0.1509 C.3 1 noname 0.0108 38 N7 12.2109 -14.2698 0.1480 N.3 1 noname -0.3037 39 C29 12.6058 -14.8988 -1.1240 C.3 1 noname -0.0132 40 H1 18.1189 -5.6301 -4.2848 H 1 noname 0.0638 41 H2 19.7709 -4.6590 -2.8327 H 1 noname 0.0623 42 H3 19.4289 -4.6119 -0.4535 H 1 noname 0.0638 43 H4 14.4196 -4.8459 -0.4454 H 1 noname 0.0638 44 H5 16.9707 -8.5520 -1.4525 H 1 noname 0.1386 45 H6 12.0793 -4.6118 0.5716 H 1 noname 0.0848 46 H7 18.0897 -10.3500 -1.8184 H 1 noname 0.0411 47 H8 17.7176 -11.7102 -0.7594 H 1 noname 0.0411 48 H9 9.0141 -7.5658 1.9748 H 1 noname 0.1312 49 H10 15.7424 -13.2631 -1.6253 H 1 noname 0.0625 50 H11 17.9875 -10.7290 -4.1254 H 1 noname 0.0625 51 H12 9.7890 -10.0379 0.8788 H 1 noname 0.0433 52 H13 8.5119 -9.7508 2.0718 H 1 noname 0.0433 53 H14 15.1083 -14.5881 -3.5433 H 1 noname 0.0622 54 H15 17.3534 -12.0620 -6.0385 H 1 noname 0.0622 55 H16 10.0849 -9.7727 3.9110 H 1 noname 0.0293 56 H17 11.4711 -9.8628 2.8209 H 1 noname 0.0293 57 H18 15.9133 -13.9930 -5.7534 H 1 noname 0.0622 58 H19 9.2929 -11.9528 3.1730 H 1 noname 0.0431 59 H20 10.9520 -12.0798 3.7760 H 1 noname 0.0431 60 H21 10.8448 -14.2549 2.4841 H 1 noname 0.0443 61 H22 9.2737 -13.8079 1.7840 H 1 noname 0.0443 62 H23 12.7419 -12.6508 2.2930 H 1 noname 0.0443 63 H24 12.4889 -11.1297 1.4119 H 1 noname 0.0443 64 H25 10.4557 -15.4179 0.3479 H 1 noname 0.0443 65 H26 10.2307 -13.8628 -0.4830 H 1 noname 0.0443 66 H27 13.6970 -12.7877 0.0499 H 1 noname 0.0443 67 H28 12.1468 -12.3207 -0.6820 H 1 noname 0.0443 68 H29 13.6888 -14.8388 -1.2419 H 1 noname 0.0394 69 H30 12.3128 -15.9488 -1.1209 H 1 noname 0.0394 70 H31 12.1267 -14.3947 -1.9649 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 40 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 41 1 14 9 42 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 43 1 19 12 15 1 20 13 16 1 21 13 44 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 45 1 29 18 22 1 30 20 23 1 31 20 46 1 32 20 47 1 33 21 22 2 34 22 24 1 35 23 25 2 36 23 26 1 37 24 27 1 38 24 48 1 39 25 28 1 40 25 49 1 41 26 29 2 42 26 50 1 43 27 30 1 44 27 51 1 45 27 52 1 46 28 31 2 47 28 53 1 48 29 31 1 49 29 54 1 50 30 32 1 51 30 55 1 52 30 56 1 53 31 57 1 54 32 33 1 55 32 58 1 56 32 59 1 57 33 34 1 58 33 35 1 59 34 36 1 60 34 60 1 61 34 61 1 62 35 37 1 63 35 62 1 64 35 63 1 65 36 38 1 66 36 64 1 67 36 65 1 68 37 38 1 69 37 66 1 70 37 67 1 71 38 39 1 72 39 68 1 73 39 69 1 74 39 70 1 @SUBSTRUCTURE 1 noname 1