REMARK Name = BDB022608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.062 2.221 0.062 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.651 1.850 -0.684 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.275 1.912 -0.098 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.668 1.358 -1.322 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -2.965 1.013 -1.554 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -2.991 0.489 -2.832 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -1.636 0.561 -3.259 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.899 1.224 -0.595 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.498 1.753 0.532 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -0.818 1.081 -2.338 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.189 2.095 0.812 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.180 -0.035 -3.578 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.037 -1.525 -3.892 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.438 0.761 -4.859 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.364 2.005 1.556 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.892 2.254 2.416 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.725 1.517 1.688 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.790 -0.014 1.719 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.103 -0.520 1.137 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.162 0.355 1.513 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.086 1.624 0.859 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.656 2.110 0.635 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.698 2.273 1.357 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 2.773 -0.903 1.792 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.383 0.388 1.431 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.117 0.887 1.785 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.234 0.066 2.496 0.00 0.00 +0.005 A ATOM 28 C LIG 1 0.613 -1.224 2.859 0.00 0.00 +0.002 A ATOM 29 C LIG 1 1.875 -1.705 2.508 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.084 -0.865 0.805 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.025 -1.471 1.472 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.160 -2.426 1.778 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 5.114 0.298 0.416 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.428 -0.433 0.665 0.00 0.00 +0.239 C ATOM 35 N LIG 1 7.463 -1.181 0.032 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.286 -1.826 0.620 0.00 0.00 +0.162 C ATOM 37 C LIG 1 5.943 -2.935 -0.382 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.395 -2.345 -1.714 0.00 0.00 +0.021 C ATOM 39 C LIG 1 7.669 -1.607 -1.341 0.00 0.00 +0.109 C ATOM 40 O LIG 1 9.487 -0.125 0.123 0.00 0.00 -0.271 OA BRANCH 34 42 ATOM 41 C LIG 1 9.145 0.347 2.878 0.00 0.00 +0.013 C ATOM 42 C LIG 1 8.145 -0.022 2.067 0.00 0.00 +0.060 C ENDBRANCH 34 42 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9