REMARK Name = BDB020259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.339 -1.766 1.174 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.033 -1.653 1.492 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.817 -0.397 1.301 0.00 0.00 +0.179 C ATOM 4 C LIG 1 1.023 -0.213 -0.218 0.00 0.00 +0.143 C ATOM 5 N LIG 1 1.777 -1.378 -0.728 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.155 -1.239 -0.866 0.00 0.00 +0.408 C ATOM 7 O LIG 1 3.726 -0.165 -0.704 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.151 -2.690 -0.457 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.820 -2.824 1.054 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.796 -2.859 0.812 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.464 0.854 2.133 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.091 2.018 1.754 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.822 2.015 1.054 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -0.258 0.798 3.127 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.826 3.292 2.384 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.232 4.193 1.348 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.225 4.907 0.144 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -0.108 5.693 -0.582 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -1.287 5.428 0.078 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -1.090 4.567 1.195 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.288 -0.536 1.330 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 N LIG 1 -2.730 -0.534 2.744 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -1.896 -0.320 3.309 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.796 0.401 3.113 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.458 1.872 2.820 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -4.565 2.809 3.301 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -4.864 2.612 4.783 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.186 1.156 5.099 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -4.083 0.217 4.615 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.431 -0.644 0.287 0.00 0.00 +0.063 C BRANCH 30 33 ATOM 31 C LIG 1 -2.082 -1.137 -3.263 0.00 0.00 -0.034 A ATOM 32 C LIG 1 -2.610 -1.399 -1.990 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -2.929 -0.352 -1.115 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -2.732 0.971 -1.534 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -2.221 1.241 -2.803 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -1.898 0.193 -3.664 0.00 0.00 +0.005 A BRANCH 31 37 ATOM 37 C LIG 1 -1.753 -2.271 -4.200 0.00 0.00 +0.113 C BRANCH 37 38 ATOM 38 N LIG 1 -2.908 -2.644 -5.006 0.00 0.00 -0.326 NA ATOM 39 H LIG 1 -3.244 -1.817 -5.496 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -3.667 -2.912 -4.379 0.00 0.00 +0.119 HD ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 30 33 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 6 41 ATOM 41 O LIG 1 3.781 -2.437 -1.179 0.00 0.00 -0.411 OA BRANCH 41 42 ATOM 42 C LIG 1 5.169 -2.326 -1.357 0.00 0.00 +0.141 A ATOM 43 C LIG 1 5.702 -2.246 -2.662 0.00 0.00 +0.025 A ATOM 44 C LIG 1 7.108 -2.178 -2.797 0.00 0.00 -0.014 A ATOM 45 C LIG 1 7.675 -2.090 -4.080 0.00 0.00 +0.008 A ATOM 46 C LIG 1 6.870 -2.075 -5.220 0.00 0.00 +0.001 A ATOM 47 C LIG 1 5.487 -2.147 -5.094 0.00 0.00 +0.001 A ATOM 48 C LIG 1 7.919 -2.203 -1.648 0.00 0.00 +0.009 A ATOM 49 C LIG 1 7.361 -2.303 -0.372 0.00 0.00 +0.004 A ATOM 50 C LIG 1 4.907 -2.232 -3.828 0.00 0.00 +0.012 A ATOM 51 C LIG 1 5.981 -2.373 -0.222 0.00 0.00 +0.047 A ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 12