REMARK Name = BDB022684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.959 0.138 -0.952 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.794 0.916 -0.323 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.279 -0.265 -0.952 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.819 -1.160 -1.892 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.140 -1.515 -1.835 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.350 -2.388 -2.884 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.080 -2.482 -3.509 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.940 -1.008 -0.863 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.394 -0.183 -0.005 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.144 -1.734 -2.916 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.073 0.209 -0.031 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.628 -3.072 -3.261 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.092 -2.669 -4.662 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.506 -4.594 -3.154 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -5.217 0.314 0.965 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -6.189 0.119 0.758 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.928 1.507 1.742 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.025 1.172 2.925 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -3.717 2.433 3.727 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -4.723 3.441 3.599 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.036 2.896 3.551 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.238 2.129 2.249 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.062 0.075 -2.084 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.367 0.894 -0.594 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.193 0.213 -0.945 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.208 0.820 -1.745 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.405 2.134 -2.181 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.571 2.816 -1.840 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.548 2.199 -1.052 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.512 0.654 0.692 0.00 0.00 +0.240 C ATOM 31 N LIG 1 4.295 0.197 0.209 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.035 -0.753 0.437 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 5.945 1.799 0.545 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 C LIG 1 6.277 -0.370 1.597 0.00 0.00 +0.105 C ATOM 35 C LIG 1 5.586 -0.370 2.973 0.00 0.00 +0.041 C ATOM 36 C LIG 1 6.261 -1.804 1.044 0.00 0.00 +0.041 C BRANCH 34 38 ATOM 37 C LIG 1 8.625 0.040 0.826 0.00 0.00 +0.237 C ATOM 38 N LIG 1 7.649 0.146 1.787 0.00 0.00 -0.298 N ATOM 39 H LIG 1 7.692 1.014 2.308 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 8.556 -0.648 -0.183 0.00 0.00 -0.271 OA BRANCH 37 42 ATOM 41 C LIG 1 10.270 1.294 2.244 0.00 0.00 +0.013 C ATOM 42 C LIG 1 9.818 0.899 1.046 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