REMARK Name = BDB022685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.555 1.283 1.094 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.345 1.852 0.281 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.794 0.682 1.018 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.217 -0.343 1.883 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.455 -0.910 1.732 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.555 -1.883 2.709 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.311 -1.815 3.385 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.289 -0.476 0.755 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.863 0.491 -0.014 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.492 -0.882 2.890 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.622 1.081 0.087 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.714 -2.797 2.966 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.168 -2.753 4.427 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.395 -4.233 2.548 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.640 0.994 -1.018 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.107 1.589 -1.642 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.748 0.258 -1.609 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.211 -0.827 -2.549 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.239 -1.142 -3.622 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.542 -0.017 -4.447 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.377 1.258 -3.827 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.684 1.231 -2.339 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.603 0.745 1.773 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.955 1.694 0.203 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.825 0.964 0.576 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.828 1.541 1.382 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.974 2.870 1.802 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.095 3.606 1.428 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.080 3.020 0.631 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.154 -0.113 -1.047 0.00 0.00 +0.241 C ATOM 31 N LIG 1 4.995 1.178 -0.592 0.00 0.00 -0.284 N ATOM 32 H LIG 1 5.771 1.810 -0.799 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.431 -1.079 -0.843 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 C LIG 1 6.414 -0.288 -1.887 0.00 0.00 +0.111 C ATOM 35 C LIG 1 6.346 -1.250 -3.067 0.00 0.00 +0.038 C ATOM 36 C LIG 1 6.369 0.223 -3.320 0.00 0.00 +0.038 C BRANCH 34 38 ATOM 37 C LIG 1 8.171 0.961 -0.679 0.00 0.00 +0.237 C ATOM 38 N LIG 1 7.668 -0.224 -1.161 0.00 0.00 -0.298 N ATOM 39 H LIG 1 8.102 -1.102 -0.907 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 7.626 2.049 -0.840 0.00 0.00 -0.271 OA BRANCH 37 42 ATOM 41 C LIG 1 10.053 1.861 0.609 0.00 0.00 +0.013 C ATOM 42 C LIG 1 9.437 0.797 0.080 0.00 0.00 +0.059 C ENDBRANCH 37 42 ENDBRANCH 34 38 ENDBRANCH 30 34 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 10