REMARK Name = BDB036063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.519 -0.480 -0.154 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -2.827 0.077 1.103 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.803 0.580 1.896 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.482 0.536 1.441 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.143 0.004 0.186 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.188 -0.511 -0.598 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.206 -0.023 -0.202 0.00 0.00 -0.330 N ATOM 8 C LIG 1 1.611 -0.941 -1.273 0.00 0.00 +0.105 C ATOM 9 C LIG 1 3.128 -1.131 -1.238 0.00 0.00 +0.023 C ATOM 10 C LIG 1 3.871 0.209 -1.323 0.00 0.00 -0.004 C ATOM 11 C LIG 1 3.348 1.165 -0.237 0.00 0.00 +0.023 C ATOM 12 C LIG 1 1.829 1.309 -0.293 0.00 0.00 +0.105 C BRANCH 10 13 ATOM 13 C LIG 1 5.380 0.128 -1.236 0.00 0.00 +0.008 C ATOM 14 C LIG 1 6.189 -1.046 -1.745 0.00 0.00 +0.068 C ATOM 15 C LIG 1 6.082 -0.782 -0.260 0.00 0.00 +0.021 C BRANCH 14 16 ATOM 16 C LIG 1 7.449 -0.779 -2.377 0.00 0.00 -0.093 C ATOM 17 C LIG 1 8.524 -0.537 -2.856 0.00 0.00 -0.066 C BRANCH 17 18 ATOM 18 C LIG 1 9.823 -0.225 -3.357 0.00 0.00 +0.030 A ATOM 19 C LIG 1 10.904 -0.113 -2.500 0.00 0.00 -0.003 A ATOM 20 C LIG 1 10.981 -0.303 -1.023 0.00 0.00 +0.146 C ATOM 21 N LIG 1 12.361 0.055 -0.726 0.00 0.00 -0.282 N ATOM 22 C LIG 1 13.103 0.261 -1.879 0.00 0.00 +0.248 C ATOM 23 O LIG 1 14.300 0.442 -1.986 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 12.164 0.205 -3.004 0.00 0.00 +0.043 A ATOM 25 C LIG 1 12.403 0.416 -4.349 0.00 0.00 +0.013 A ATOM 26 C LIG 1 11.317 0.307 -5.218 0.00 0.00 +0.002 A ATOM 27 C LIG 1 10.035 -0.010 -4.726 0.00 0.00 +0.017 A BRANCH 21 28 ATOM 28 C LIG 1 12.938 -0.183 0.593 0.00 0.00 +0.163 C ATOM 29 C LIG 1 13.559 -1.587 0.682 0.00 0.00 +0.240 C ATOM 30 O LIG 1 13.134 -2.557 0.057 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 14.570 -1.742 1.604 0.00 0.00 -0.255 N ATOM 32 H LIG 1 14.967 -2.668 1.672 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 15.070 -0.806 2.476 0.00 0.00 +0.219 C ATOM 34 O LIG 1 15.928 -1.105 3.302 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 14.446 0.568 2.421 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.944 0.884 1.022 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 17 18 ENDBRANCH 14 16 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 2 37 ATOM 37 N LIG 1 -4.184 0.070 1.486 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -4.792 -0.343 0.789 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -4.759 0.555 2.643 0.00 0.00 +0.235 C ATOM 40 O LIG 1 -4.173 1.132 3.555 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.284 0.342 2.708 0.00 0.00 +0.149 C ATOM 42 C LIG 1 -7.050 1.335 1.808 0.00 0.00 +0.061 C ATOM 43 C LIG 1 -8.226 0.462 1.279 0.00 0.00 +0.037 C ATOM 44 C LIG 1 -8.929 1.044 0.084 0.00 0.00 -0.017 A ATOM 45 C LIG 1 -10.181 1.520 0.486 0.00 0.00 +0.032 A ATOM 46 C LIG 1 -11.013 2.179 -0.402 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -10.591 2.308 -1.725 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.349 1.807 -2.142 0.00 0.00 +0.020 A ATOM 49 CL LIG 1 -11.607 3.103 -2.867 0.00 0.00 -0.083 Cl ATOM 50 N LIG 1 -10.417 1.371 1.873 0.00 0.00 -0.343 N ATOM 51 H LIG 1 -11.385 1.137 2.072 0.00 0.00 +0.146 HD ATOM 52 C LIG 1 -8.501 1.173 -1.230 0.00 0.00 +0.007 A ATOM 53 C LIG 1 -9.425 0.353 2.270 0.00 0.00 +0.115 C ATOM 54 C LIG 1 -7.485 -0.873 1.026 0.00 0.00 +0.068 C ATOM 55 N LIG 1 -6.675 -1.023 2.245 0.00 0.00 -0.301 NA ATOM 56 H LIG 1 -5.863 -1.628 2.131 0.00 0.00 +0.123 HD BRANCH 42 57 ATOM 57 C LIG 1 -7.385 2.693 2.401 0.00 0.00 -0.005 A ATOM 58 C LIG 1 -7.444 3.809 1.547 0.00 0.00 +0.145 A ATOM 59 F LIG 1 -7.161 3.649 0.243 0.00 0.00 -0.204 F ATOM 60 C LIG 1 -7.771 5.079 2.024 0.00 0.00 +0.076 A ATOM 61 CL LIG 1 -7.843 6.428 0.955 0.00 0.00 -0.081 Cl ATOM 62 C LIG 1 -8.037 5.266 3.377 0.00 0.00 +0.023 A ATOM 63 C LIG 1 -7.972 4.177 4.246 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -7.655 2.902 3.762 0.00 0.00 +0.007 A ENDBRANCH 42 57 BRANCH 54 65 ATOM 65 C LIG 1 -8.372 -2.107 0.770 0.00 0.00 +0.025 C BRANCH 65 66 ATOM 66 C LIG 1 -7.737 -3.290 -0.020 0.00 0.00 -0.036 C ATOM 67 C LIG 1 -8.760 -4.446 -0.035 0.00 0.00 +0.010 C ATOM 68 C LIG 1 -7.456 -2.880 -1.477 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -6.439 -3.802 0.620 0.00 0.00 +0.010 C ENDBRANCH 65 66 ENDBRANCH 54 65 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 1 71 ATOM 70 C LIG 1 -3.330 -1.598 -2.104 0.00 0.00 +0.277 C ATOM 71 O LIG 1 -3.602 -0.962 -0.861 0.00 0.00 -0.493 OA ENDBRANCH 1 71 TORSDOF 11