REMARK Name = BDB020419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.035 2.050 1.879 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.707 2.487 2.495 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.521 1.360 0.822 0.00 0.00 +0.150 A ATOM 4 C LIG 1 -1.894 1.181 0.612 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -3.204 1.482 1.182 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -4.118 0.828 0.193 0.00 0.00 -0.270 N ATOM 7 C LIG 1 -3.393 0.118 -0.935 0.00 0.00 +0.075 C ATOM 8 C LIG 1 -3.612 -1.395 -0.904 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -3.679 0.732 -2.309 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -5.454 0.858 0.510 0.00 0.00 +0.303 C ATOM 11 N LIG 1 -6.309 0.251 -0.366 0.00 0.00 -0.295 N ATOM 12 H LIG 1 -6.040 0.286 -1.330 0.00 0.00 +0.151 HD ATOM 13 O LIG 1 -5.856 1.387 1.545 0.00 0.00 -0.253 OA ATOM 14 C LIG 1 -2.010 0.445 -0.524 0.00 0.00 +0.066 A ATOM 15 N LIG 1 -0.764 0.201 -0.970 0.00 0.00 -0.277 N ATOM 16 H LIG 1 -0.447 -0.326 -1.777 0.00 0.00 +0.189 HD ATOM 17 N LIG 1 0.164 0.779 -0.179 0.00 0.00 -0.158 NA BRANCH 11 18 ATOM 18 C LIG 1 -7.753 0.288 -0.141 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -8.328 1.668 -0.473 0.00 0.00 +0.029 C BRANCH 18 20 ATOM 20 C LIG 1 -8.509 -0.886 -0.831 0.00 0.00 +0.105 C BRANCH 20 21 ATOM 21 N LIG 1 -8.422 -1.163 -2.272 0.00 0.00 -0.307 NA ATOM 22 C LIG 1 -8.703 -0.044 -3.152 0.00 0.00 +0.104 C ATOM 23 C LIG 1 -7.241 -1.905 -2.680 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 C LIG 1 3.664 1.620 2.420 0.00 0.00 +0.035 A ATOM 25 C LIG 1 2.371 1.416 1.924 0.00 0.00 +0.046 A ATOM 26 C LIG 1 1.285 2.186 2.373 0.00 0.00 +0.034 A ATOM 27 C LIG 1 1.535 3.192 3.320 0.00 0.00 +0.023 A ATOM 28 C LIG 1 2.819 3.413 3.815 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.879 2.631 3.363 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.823 -0.250 1.217 0.00 0.00 +0.248 C ATOM 31 N LIG 1 4.796 0.880 2.012 0.00 0.00 -0.281 N ATOM 32 H LIG 1 5.675 1.167 2.422 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 3.868 -0.892 0.801 0.00 0.00 -0.270 OA BRANCH 30 37 ATOM 34 C LIG 1 8.750 -1.743 0.281 0.00 0.00 +0.034 A ATOM 35 C LIG 1 8.510 -0.361 0.305 0.00 0.00 +0.024 A ATOM 36 C LIG 1 7.239 0.140 0.608 0.00 0.00 +0.015 A ATOM 37 C LIG 1 6.192 -0.743 0.895 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.420 -2.120 0.848 0.00 0.00 +0.015 A ATOM 39 C LIG 1 7.694 -2.617 0.548 0.00 0.00 +0.024 A BRANCH 34 41 ATOM 40 C LIG 1 10.542 -3.451 -0.050 0.00 0.00 +0.241 C ATOM 41 N LIG 1 10.059 -2.162 -0.036 0.00 0.00 -0.282 N ATOM 42 H LIG 1 10.725 -1.427 -0.226 0.00 0.00 +0.155 HD ATOM 43 O LIG 1 9.955 -4.473 0.280 0.00 0.00 -0.271 OA BRANCH 40 45 ATOM 44 C LIG 1 12.577 -2.784 -1.367 0.00 0.00 +0.013 C ATOM 45 C LIG 1 11.972 -3.558 -0.455 0.00 0.00 +0.060 C ENDBRANCH 40 45 ENDBRANCH 34 41 ENDBRANCH 30 37 ENDBRANCH 24 31 ENDBRANCH 1 26 TORSDOF 9