REMARK Name = BDB041376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.563 -0.294 1.302 0.00 0.00 -0.038 A ATOM 2 C LIG 1 1.343 -1.054 2.462 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.350 -2.063 2.512 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.420 -2.299 1.369 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.559 -3.571 1.656 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.040 -3.793 3.261 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.230 -1.558 0.175 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.021 -2.934 3.592 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.772 -0.562 0.182 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.647 0.795 1.298 0.00 0.00 +0.066 C BRANCH 10 21 ATOM 11 C LIG 1 5.163 -0.856 1.668 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.843 -0.203 0.350 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.727 -0.364 -0.743 0.00 0.00 +0.116 A ATOM 14 N LIG 1 6.917 -1.046 -0.825 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.388 -0.918 -2.058 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 6.510 -0.166 -2.745 0.00 0.00 -0.247 N ATOM 17 C LIG 1 6.769 0.129 -4.129 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.446 0.212 -1.973 0.00 0.00 +0.089 A ATOM 19 C LIG 1 4.300 0.965 -2.210 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.426 1.131 -1.129 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.666 0.586 0.149 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.104 2.250 1.599 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.166 3.338 1.326 0.00 0.00 +0.023 C ATOM 24 C LIG 1 1.776 2.369 3.115 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 0.858 2.592 0.784 0.00 0.00 +0.311 C ATOM 26 O LIG 1 0.825 2.950 -0.383 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -0.302 2.468 1.457 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -0.991 2.710 0.804 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 -1.034 -1.786 -1.093 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 -2.442 -1.353 -0.993 0.00 0.00 -0.289 NA ATOM 31 C LIG 1 -2.546 0.116 -0.851 0.00 0.00 +0.130 C ATOM 32 C LIG 1 -3.981 0.628 -0.583 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -4.772 0.582 -1.782 0.00 0.00 -0.485 OA ATOM 34 C LIG 1 -5.388 -0.629 -1.906 0.00 0.00 +0.144 A ATOM 35 C LIG 1 -4.685 -1.825 -2.060 0.00 0.00 +0.100 A ATOM 36 N LIG 1 -5.320 -3.025 -2.184 0.00 0.00 -0.213 NA ATOM 37 C LIG 1 -6.662 -2.995 -2.160 0.00 0.00 +0.213 A ATOM 38 C LIG 1 -7.439 -1.863 -2.042 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -6.781 -0.647 -1.919 0.00 0.00 +0.053 A ATOM 40 C LIG 1 -3.175 -1.829 -2.187 0.00 0.00 +0.144 C BRANCH 32 41 ATOM 41 C LIG 1 -3.944 2.081 -0.157 0.00 0.00 +0.031 C ATOM 42 C LIG 1 -3.812 2.463 1.297 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -5.120 2.669 0.584 0.00 0.00 +0.007 C ENDBRANCH 32 41 BRANCH 37 44 ATOM 44 O LIG 1 -7.239 -4.215 -2.280 0.00 0.00 -0.492 OA ATOM 45 H LIG 1 -6.439 -4.768 -2.329 0.00 0.00 +0.294 HD ENDBRANCH 37 44 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 9