REMARK Name = BDB020423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.009 2.160 -1.100 0.00 0.00 +0.249 C ATOM 2 N LIG 1 0.723 1.887 -0.680 0.00 0.00 -0.265 N ATOM 3 H LIG 1 0.572 1.651 0.288 0.00 0.00 +0.157 HD ATOM 4 O LIG 1 2.420 2.334 -2.239 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.383 1.821 -1.499 0.00 0.00 +0.152 A ATOM 6 C LIG 1 -1.667 1.467 -1.069 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -2.428 1.061 0.109 0.00 0.00 +0.150 C ATOM 8 N LIG 1 -3.793 0.872 -0.471 0.00 0.00 -0.270 N ATOM 9 C LIG 1 -3.880 1.175 -1.957 0.00 0.00 +0.075 C ATOM 10 C LIG 1 -4.267 -0.050 -2.788 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -4.761 2.392 -2.259 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -4.745 0.375 0.385 0.00 0.00 +0.304 C ATOM 13 N LIG 1 -5.973 0.133 -0.151 0.00 0.00 -0.291 N ATOM 14 H LIG 1 -6.261 0.758 -0.881 0.00 0.00 +0.151 HD ATOM 15 O LIG 1 -4.492 0.130 1.563 0.00 0.00 -0.253 OA ATOM 16 C LIG 1 -2.458 1.521 -2.172 0.00 0.00 +0.066 A ATOM 17 N LIG 1 -1.680 1.892 -3.206 0.00 0.00 -0.277 N ATOM 18 H LIG 1 -1.910 2.034 -4.185 0.00 0.00 +0.189 HD ATOM 19 N LIG 1 -0.405 2.096 -2.812 0.00 0.00 -0.158 NA BRANCH 13 20 ATOM 20 C LIG 1 -7.074 -0.380 0.668 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -8.375 -0.136 -0.087 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -8.697 -0.855 -1.249 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -9.876 -0.588 -1.948 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.744 0.406 -1.500 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.434 1.134 -0.354 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.256 0.868 0.346 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 C LIG 1 -6.849 -1.877 1.068 0.00 0.00 +0.111 C BRANCH 27 28 ATOM 28 N LIG 1 -7.927 -2.510 1.864 0.00 0.00 -0.306 NA ATOM 29 C LIG 1 -8.044 -1.900 3.190 0.00 0.00 +0.104 C ATOM 30 C LIG 1 -7.669 -3.945 2.000 0.00 0.00 +0.104 C ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 2 5 BRANCH 1 33 ATOM 31 C LIG 1 5.147 1.553 0.908 0.00 0.00 +0.034 A ATOM 32 C LIG 1 4.203 1.516 -0.120 0.00 0.00 +0.036 A ATOM 33 C LIG 1 2.994 2.213 0.011 0.00 0.00 +0.039 A ATOM 34 C LIG 1 2.732 2.973 1.157 0.00 0.00 +0.013 A ATOM 35 C LIG 1 3.677 3.024 2.178 0.00 0.00 +0.003 A ATOM 36 C LIG 1 4.877 2.318 2.052 0.00 0.00 +0.023 A BRANCH 31 38 ATOM 37 C LIG 1 6.794 -0.056 -0.070 0.00 0.00 +0.248 C ATOM 38 N LIG 1 6.385 0.878 0.866 0.00 0.00 -0.281 N ATOM 39 H LIG 1 6.999 1.034 1.654 0.00 0.00 +0.155 HD ATOM 40 O LIG 1 6.110 -0.543 -0.962 0.00 0.00 -0.270 OA BRANCH 37 44 ATOM 41 C LIG 1 10.817 -1.539 0.360 0.00 0.00 +0.034 A ATOM 42 C LIG 1 10.519 -0.221 0.712 0.00 0.00 +0.024 A ATOM 43 C LIG 1 9.217 0.280 0.575 0.00 0.00 +0.015 A ATOM 44 C LIG 1 8.194 -0.544 0.093 0.00 0.00 +0.037 A ATOM 45 C LIG 1 8.491 -1.858 -0.279 0.00 0.00 +0.015 A ATOM 46 C LIG 1 9.793 -2.352 -0.143 0.00 0.00 +0.024 A BRANCH 41 48 ATOM 47 C LIG 1 13.245 -1.519 0.959 0.00 0.00 +0.241 C ATOM 48 N LIG 1 12.101 -2.114 0.466 0.00 0.00 -0.282 N ATOM 49 H LIG 1 12.177 -3.070 0.146 0.00 0.00 +0.155 HD ATOM 50 O LIG 1 13.354 -0.389 1.416 0.00 0.00 -0.271 OA BRANCH 47 52 ATOM 51 C LIG 1 15.620 -2.044 1.337 0.00 0.00 +0.013 C ATOM 52 C LIG 1 14.420 -2.437 0.889 0.00 0.00 +0.060 C ENDBRANCH 47 52 ENDBRANCH 41 48 ENDBRANCH 37 44 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 10