REMARK Name = BDB020284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.168 -1.908 1.497 0.00 0.00 +0.233 C ATOM 2 N LIG 1 1.699 -0.659 1.167 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.144 -0.282 -0.200 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.194 1.248 -0.422 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.708 1.997 0.724 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.480 3.144 0.619 0.00 0.00 +0.408 C ATOM 7 O LIG 1 3.670 3.914 1.552 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.115 1.655 2.010 0.00 0.00 +0.130 C ATOM 9 C LIG 1 2.226 0.153 2.273 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.971 -2.222 2.674 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 3.501 -0.936 -0.569 0.00 0.00 +0.235 C ATOM 12 N LIG 1 3.833 -0.848 -1.908 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.310 -0.253 -2.534 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.192 -1.550 0.242 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 5.057 -1.421 -2.426 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 6.123 -0.375 -2.425 0.00 0.00 +0.007 A ATOM 17 S LIG 1 6.305 0.693 -3.758 0.00 0.00 -0.100 S ATOM 18 C LIG 1 7.650 1.467 -3.038 0.00 0.00 +0.045 A ATOM 19 C LIG 1 7.947 0.937 -1.802 0.00 0.00 +0.008 A ATOM 20 C LIG 1 7.052 -0.110 -1.439 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 0.807 -2.892 0.353 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -0.372 -2.467 -0.449 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -0.600 -3.235 -1.081 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.569 -2.091 0.320 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -2.816 -2.693 -0.356 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -4.087 -2.321 0.408 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -4.280 -0.801 0.530 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -4.678 -0.152 -0.808 0.00 0.00 +0.091 C ATOM 29 N LIG 1 -5.344 1.074 -0.365 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 -6.259 0.640 0.695 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -5.496 -0.467 1.422 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -2.998 -0.161 1.123 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -1.720 -0.564 0.377 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 -6.010 1.773 -1.464 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 -6.672 3.065 -1.035 0.00 0.00 -0.033 A ATOM 36 C LIG 1 -5.898 4.159 -0.620 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.509 5.346 -0.215 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.900 5.454 -0.219 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.682 4.370 -0.618 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.072 3.181 -1.026 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 0.793 -4.371 0.810 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -0.378 -4.846 1.678 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -0.139 -6.229 2.300 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -0.060 -7.351 1.266 0.00 0.00 +0.077 C BRANCH 44 45 ATOM 45 N LIG 1 0.049 -8.651 1.918 0.00 0.00 -0.330 NA ATOM 46 H LIG 1 0.864 -8.655 2.531 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 -0.752 -8.791 2.531 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 1 21 BRANCH 6 48 ATOM 48 O LIG 1 4.023 3.301 -0.653 0.00 0.00 -0.410 OA BRANCH 48 49 ATOM 49 C LIG 1 4.930 4.364 -0.780 0.00 0.00 +0.151 A ATOM 50 C LIG 1 6.190 4.360 -0.167 0.00 0.00 +0.083 A ATOM 51 CL LIG 1 6.735 3.042 0.811 0.00 0.00 -0.080 Cl ATOM 52 C LIG 1 7.054 5.437 -0.373 0.00 0.00 +0.024 A ATOM 53 C LIG 1 6.674 6.490 -1.210 0.00 0.00 +0.002 A ATOM 54 C LIG 1 5.430 6.470 -1.846 0.00 0.00 +0.004 A ATOM 55 C LIG 1 4.556 5.406 -1.633 0.00 0.00 +0.048 A ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 15