@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3453 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1061 3.2125 1.1592 Cl 1 noname -0.0774 2 C1 4.3601 3.0556 -0.5146 C.2 1 noname 0.0115 3 C2 3.4460 2.3986 -1.3855 C.2 1 noname 0.0254 4 C3 5.5410 3.6216 -1.0305 C.2 1 noname -0.0217 5 C4 3.7500 2.3237 -2.7734 C.2 1 noname 0.0115 6 C5 2.2540 1.8187 -0.8754 C.2 1 noname 0.0289 7 C6 5.8289 3.5436 -2.3994 C.2 1 noname -0.0405 8 Cl2 2.7500 1.5488 -3.9083 Cl 1 noname -0.0774 9 C7 4.9369 2.8987 -3.2663 C.2 1 noname -0.0217 10 C8 2.2460 0.5458 -0.2534 C.2 1 noname 0.0663 11 C9 1.0390 2.5288 -0.9844 C.2 1 noname 0.0052 12 N1 1.0680 0.0518 0.2125 N.2 1 noname -0.1811 13 N2 3.4069 -0.1530 -0.1334 N.3 1 noname -0.0943 14 C10 -0.1519 1.9778 -0.4854 C.2 1 noname 0.0053 15 C11 -0.1129 0.7058 0.1216 C.2 1 noname 0.0613 16 C12 3.5929 -1.3649 0.4406 C.2 1 noname 0.1262 17 C13 -1.3989 2.6199 -0.5494 C.2 1 noname 0.0304 18 N3 -1.2439 0.1439 0.6087 N.2 1 noname -0.1929 19 O1 4.7688 -1.7909 0.4157 O.2 1 noname -0.2531 20 N4 2.5858 -2.0918 0.9966 N.3 1 noname -0.1257 21 N5 -2.4969 2.0100 -0.0413 N.2 1 noname -0.2262 22 C14 -2.4359 0.7849 0.5327 C.2 1 noname 0.0981 23 C15 2.6878 -3.3108 1.5887 C.2 1 noname -0.0215 24 N6 -3.5680 0.2360 1.0097 N.3 1 noname -0.0682 25 C16 1.6138 -4.2057 1.4197 C.2 1 noname -0.0345 26 C17 3.7807 -3.6977 2.3967 C.2 1 noname -0.0345 27 C18 -3.6140 -1.0518 1.6038 C.3 1 noname 0.0029 28 C19 1.6377 -5.4746 2.0227 C.2 1 noname -0.0540 29 C20 3.8056 -4.9666 3.0007 C.2 1 noname -0.0540 30 C21 -5.0490 -1.3817 2.0408 C.3 1 noname -0.0389 31 C22 2.7356 -5.8565 2.8118 C.2 1 noname -0.0606 32 C23 -6.0000 -1.4486 0.8339 C.3 1 noname -0.0392 33 C24 -7.4260 -1.7986 1.2900 C.3 1 noname -0.0018 34 N7 -8.3410 -1.8685 0.1270 N.3 1 noname -0.3038 35 C25 -9.5051 -2.7324 0.4281 C.3 1 noname -0.0046 36 C26 -8.7891 -0.5115 -0.2628 C.3 1 noname -0.0046 37 C27 -9.1371 -4.2153 0.2841 C.3 1 noname -0.0524 38 C28 -9.2271 -0.4834 -1.7327 C.3 1 noname -0.0524 39 H1 6.2039 4.0956 -0.4135 H 1 noname 0.0638 40 H2 6.6868 3.9567 -2.7644 H 1 noname 0.0623 41 H3 5.1648 2.8498 -4.2612 H 1 noname 0.0638 42 H4 1.0230 3.4498 -1.4284 H 1 noname 0.0638 43 H5 4.2028 0.2649 -0.4963 H 1 noname 0.1400 44 H6 -1.4870 3.5429 -0.9763 H 1 noname 0.0848 45 H7 1.6938 -1.7218 0.9287 H 1 noname 0.1385 46 H8 -4.3900 0.7441 0.9348 H 1 noname 0.1312 47 H9 0.8088 -3.9357 0.8518 H 1 noname 0.0639 48 H10 4.5576 -3.0556 2.5528 H 1 noname 0.0639 49 H11 -2.9641 -1.0737 2.4808 H 1 noname 0.0433 50 H12 -3.2741 -1.8027 0.8889 H 1 noname 0.0433 51 H13 0.8577 -6.1186 1.8888 H 1 noname 0.0623 52 H14 4.6005 -5.2396 3.5797 H 1 noname 0.0623 53 H15 -5.3980 -0.6187 2.7378 H 1 noname 0.0280 54 H16 -5.0471 -2.3476 2.5478 H 1 noname 0.0280 55 H17 2.7536 -6.7775 3.2498 H 1 noname 0.0622 56 H18 -5.6511 -2.2155 0.1420 H 1 noname 0.0280 57 H19 -5.9991 -0.4856 0.3240 H 1 noname 0.0280 58 H20 -7.7811 -1.0535 2.0050 H 1 noname 0.0430 59 H21 -7.3811 -2.7625 1.7960 H 1 noname 0.0430 60 H22 -9.8711 -2.5404 1.4381 H 1 noname 0.0427 61 H23 -10.3161 -2.5334 -0.2727 H 1 noname 0.0427 62 H24 -9.6151 -0.1844 0.3731 H 1 noname 0.0427 63 H25 -7.9741 0.2044 -0.1558 H 1 noname 0.0427 64 H26 -10.0311 -4.8232 0.4232 H 1 noname 0.0243 65 H27 -8.7332 -4.3952 -0.7127 H 1 noname 0.0243 66 H28 -8.3962 -4.5003 1.0292 H 1 noname 0.0243 67 H29 -9.4691 0.5414 -2.0167 H 1 noname 0.0243 68 H30 -8.4132 -0.8464 -2.3607 H 1 noname 0.0243 69 H31 -10.1061 -1.1094 -1.8827 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 39 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 40 1 14 9 41 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 42 1 19 12 15 1 20 13 16 1 21 13 43 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 44 1 29 18 22 1 30 20 23 1 31 20 45 1 32 21 22 2 33 22 24 1 34 23 25 2 35 23 26 1 36 24 27 1 37 24 46 1 38 25 28 1 39 25 47 1 40 26 29 2 41 26 48 1 42 27 30 1 43 27 49 1 44 27 50 1 45 28 31 2 46 28 51 1 47 29 31 1 48 29 52 1 49 30 32 1 50 30 53 1 51 30 54 1 52 31 55 1 53 32 33 1 54 32 56 1 55 32 57 1 56 33 34 1 57 33 58 1 58 33 59 1 59 34 35 1 60 34 36 1 61 35 37 1 62 35 60 1 63 35 61 1 64 36 38 1 65 36 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 37 66 1 70 38 67 1 71 38 68 1 72 38 69 1 @SUBSTRUCTURE 1 noname 1