REMARK Name = BDB064142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.381 3.465 1.085 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.871 2.150 0.638 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.220 1.952 -0.680 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.074 2.876 -1.488 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.919 1.226 1.763 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.446 2.022 2.984 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.700 3.470 2.578 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.814 2.552 0.452 0.00 0.00 -0.309 N ATOM 9 H LIG 1 0.276 1.894 -0.097 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.139 3.671 0.881 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.699 4.724 1.178 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.235 2.578 0.192 0.00 0.00 +0.147 C BRANCH 12 14 ATOM 13 C LIG 1 2.701 0.587 -1.303 0.00 0.00 +0.129 A ATOM 14 C LIG 1 2.748 1.170 -0.018 0.00 0.00 +0.053 A ATOM 15 C LIG 1 3.207 0.408 1.075 0.00 0.00 +0.129 A ATOM 16 C LIG 1 3.647 -0.903 0.871 0.00 0.00 +0.055 A ATOM 17 C LIG 1 3.621 -1.475 -0.406 0.00 0.00 -0.003 A ATOM 18 C LIG 1 3.146 -0.725 -1.488 0.00 0.00 +0.055 A BRANCH 17 19 ATOM 19 C LIG 1 4.109 -2.839 -0.603 0.00 0.00 +0.042 A ATOM 20 C LIG 1 5.386 -3.361 -0.454 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.615 -2.614 -0.070 0.00 0.00 +0.067 C ATOM 22 N LIG 1 5.495 -4.722 -0.700 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 4.319 -5.207 -1.028 0.00 0.00 +0.156 A ATOM 24 S LIG 1 3.026 -4.086 -1.073 0.00 0.00 -0.075 S ENDBRANCH 17 19 BRANCH 13 26 ATOM 25 C LIG 1 2.003 0.794 -3.581 0.00 0.00 +0.277 C ATOM 26 O LIG 1 2.204 1.383 -2.302 0.00 0.00 -0.495 OA ENDBRANCH 13 26 BRANCH 15 27 ATOM 27 O LIG 1 3.192 1.035 2.294 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 3.469 0.245 3.447 0.00 0.00 +0.277 C ENDBRANCH 15 27 ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 -2.189 1.698 4.148 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -1.832 0.862 4.498 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -2.916 0.637 -1.156 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -4.479 0.760 -1.235 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -5.127 1.018 0.136 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -5.074 -0.543 -1.820 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.884 1.909 -2.184 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 N LIG 1 -2.494 -0.572 -0.444 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -3.091 -0.946 0.280 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -1.333 -1.237 -0.782 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -0.545 -0.855 -1.635 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -1.083 -2.500 -0.026 0.00 0.00 +0.133 C ATOM 41 C LIG 1 -0.918 -3.792 -0.815 0.00 0.00 +0.033 C ATOM 42 C LIG 1 -2.167 -3.574 -0.019 0.00 0.00 +0.033 C BRANCH 40 43 ATOM 43 C LIG 1 -0.288 -2.341 1.166 0.00 0.00 +0.079 C ATOM 44 N LIG 1 0.293 -2.208 2.162 0.00 0.00 -0.195 NA ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 3 31 TORSDOF 12