@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3475 83 89 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.1877 -7.8592 -5.0214 Cl 1 noname -0.0774 2 C1 18.7466 -7.9642 -5.9174 C.2 1 noname 0.0115 3 C2 17.7876 -8.9982 -5.7354 C.2 1 noname 0.0254 4 C3 18.5246 -6.9601 -6.8794 C.2 1 noname -0.0217 5 C4 16.6105 -8.9971 -6.5333 C.2 1 noname 0.0115 6 C5 17.9986 -10.0142 -4.7663 C.2 1 noname 0.0287 7 C6 17.3625 -6.9700 -7.6634 C.2 1 noname -0.0405 8 Cl2 15.3904 -10.1741 -6.3993 Cl 1 noname -0.0774 9 C7 16.4095 -7.9830 -7.4893 C.2 1 noname -0.0217 10 C8 17.5935 -9.8541 -3.4182 C.2 1 noname 0.0663 11 C9 18.6265 -11.2201 -5.1503 C.2 1 noname 0.0052 12 N1 17.8275 -10.8661 -2.5431 N.2 1 noname -0.1814 13 N2 16.9764 -8.7100 -3.0141 N.3 1 noname -0.1054 14 C10 18.8455 -12.2381 -4.2062 C.2 1 noname 0.0051 15 C11 18.4274 -12.0301 -2.8761 C.2 1 noname 0.0613 16 C12 16.5354 -8.4100 -1.7680 C.2 1 noname 0.0459 17 C13 19.4605 -13.4681 -4.4941 C.2 1 noname 0.0304 18 N3 18.6164 -12.9800 -1.9360 N.2 1 noname -0.1929 19 O1 15.9913 -7.2939 -1.6270 O.2 1 noname -0.2730 20 N4 16.6643 -9.2479 -0.7100 N.3 1 noname -0.0533 21 N5 19.6244 -14.3871 -3.5101 N.2 1 noname -0.2262 22 C14 19.2093 -14.1560 -2.2400 C.2 1 noname 0.0981 23 C15 16.2293 -8.9969 0.6220 C.3 1 noname 0.0274 24 N6 19.3623 -15.0500 -1.2519 N.3 1 noname -0.0681 25 C16 16.6143 -10.2449 1.4470 C.3 1 noname -0.0315 26 C17 16.9372 -7.7668 1.2360 C.3 1 noname -0.0315 27 C18 14.6972 -8.8129 0.7020 C.3 1 noname -0.0315 28 C19 19.9793 -16.3140 -1.4138 C.3 1 noname 0.0041 29 C20 16.1872 -10.0698 2.9162 C.3 1 noname -0.0391 30 C21 16.4972 -7.5867 2.7011 C.3 1 noname -0.0391 31 C22 14.2681 -8.6298 2.1701 C.3 1 noname -0.0391 32 C23 19.9932 -17.0580 -0.0677 C.3 1 noname -0.0273 33 C24 16.8882 -8.8358 3.5112 C.3 1 noname -0.0474 34 C25 14.6611 -9.8778 2.9822 C.3 1 noname -0.0474 35 C26 14.9711 -7.3917 2.7592 C.3 1 noname -0.0474 36 C27 20.9522 -16.4099 0.9492 C.3 1 noname -0.0005 37 N7 20.6581 -14.9798 1.1823 N.3 1 noname -0.3006 38 C28 21.7961 -14.3267 1.8563 C.3 1 noname 0.0111 39 C29 19.4340 -14.7908 1.9874 C.3 1 noname 0.0111 40 C30 21.5110 -12.8277 2.0284 C.3 1 noname 0.0108 41 C31 19.1470 -13.2897 2.1394 C.3 1 noname 0.0108 42 N8 20.2809 -12.6356 2.8195 N.3 1 noname -0.3037 43 C32 20.0109 -11.1975 2.9835 C.3 1 noname -0.0132 44 H1 19.2066 -6.2130 -7.0194 H 1 noname 0.0638 45 H2 17.2105 -6.2410 -8.3604 H 1 noname 0.0623 46 H3 15.5684 -7.9720 -8.0683 H 1 noname 0.0638 47 H4 18.9225 -11.3561 -6.1182 H 1 noname 0.0638 48 H5 16.8334 -8.0310 -3.6901 H 1 noname 0.1400 49 H6 19.7864 -13.6770 -5.4381 H 1 noname 0.0848 50 H7 17.0953 -10.0989 -0.8719 H 1 noname 0.1329 51 H8 19.0532 -14.8020 -0.3678 H 1 noname 0.1312 52 H9 16.1232 -11.1269 1.0331 H 1 noname 0.0288 53 H10 17.6932 -10.3959 1.4021 H 1 noname 0.0288 54 H11 18.0182 -7.9067 1.1951 H 1 noname 0.0288 55 H12 16.6782 -6.8667 0.6791 H 1 noname 0.0288 56 H13 14.3941 -7.9328 0.1341 H 1 noname 0.0288 57 H14 14.1991 -9.6888 0.2841 H 1 noname 0.0288 58 H15 19.4142 -16.9030 -2.1388 H 1 noname 0.0433 59 H16 21.0033 -16.1900 -1.7718 H 1 noname 0.0433 60 H17 16.4681 -10.9568 3.4852 H 1 noname 0.0303 61 H18 16.9921 -6.7107 3.1222 H 1 noname 0.0303 62 H19 13.1881 -8.4908 2.2182 H 1 noname 0.0303 63 H20 18.9831 -17.0919 0.3412 H 1 noname 0.0293 64 H21 20.3242 -18.0820 -0.2437 H 1 noname 0.0293 65 H22 17.9701 -8.9707 3.4723 H 1 noname 0.0272 66 H23 16.5861 -8.7077 4.5513 H 1 noname 0.0272 67 H24 14.3520 -9.7537 4.0203 H 1 noname 0.0272 68 H25 14.1631 -10.7548 2.5673 H 1 noname 0.0272 69 H26 14.6590 -7.2526 3.7953 H 1 noname 0.0272 70 H27 14.6930 -6.5056 2.1862 H 1 noname 0.0272 71 H28 20.9001 -16.9589 1.8913 H 1 noname 0.0431 72 H29 21.9631 -16.5078 0.5503 H 1 noname 0.0431 73 H30 21.9670 -14.7797 2.8354 H 1 noname 0.0443 74 H31 22.6961 -14.4407 1.2504 H 1 noname 0.0443 75 H32 18.5810 -15.2548 1.4944 H 1 noname 0.0443 76 H33 19.5580 -15.2378 2.9754 H 1 noname 0.0443 77 H34 22.3550 -12.3676 2.5455 H 1 noname 0.0443 78 H35 21.4039 -12.3696 1.0434 H 1 noname 0.0443 79 H36 18.2409 -13.1616 2.7325 H 1 noname 0.0443 80 H37 18.9909 -12.8506 1.1524 H 1 noname 0.0443 81 H38 19.0948 -11.0604 3.5586 H 1 noname 0.0394 82 H39 20.8348 -10.7294 3.5226 H 1 noname 0.0394 83 H40 19.9008 -10.7144 2.0105 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 44 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 45 1 14 9 46 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 47 1 19 12 15 1 20 13 16 1 21 13 48 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 49 1 29 18 22 1 30 20 23 1 31 20 50 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 51 1 39 25 29 1 40 25 52 1 41 25 53 1 42 26 30 1 43 26 54 1 44 26 55 1 45 27 31 1 46 27 56 1 47 27 57 1 48 28 32 1 49 28 58 1 50 28 59 1 51 29 33 1 52 29 34 1 53 29 60 1 54 30 35 1 55 30 33 1 56 30 61 1 57 31 34 1 58 31 35 1 59 31 62 1 60 32 36 1 61 32 63 1 62 32 64 1 63 33 65 1 64 33 66 1 65 34 67 1 66 34 68 1 67 35 69 1 68 35 70 1 69 36 37 1 70 36 71 1 71 36 72 1 72 37 38 1 73 37 39 1 74 38 40 1 75 38 73 1 76 38 74 1 77 39 41 1 78 39 75 1 79 39 76 1 80 40 42 1 81 40 77 1 82 40 78 1 83 41 42 1 84 41 79 1 85 41 80 1 86 42 43 1 87 43 81 1 88 43 82 1 89 43 83 1 @SUBSTRUCTURE 1 noname 1