REMARK Name = BDB033878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.554 -2.430 -0.184 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.717 -3.606 0.787 0.00 0.00 +0.018 C ATOM 3 C LIG 1 0.595 -4.642 0.763 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.887 -5.505 1.985 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.564 -4.578 2.995 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.788 -3.249 2.274 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.364 -1.496 0.135 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.840 -1.872 -0.404 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -0.933 -2.782 -0.847 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.501 -0.485 0.826 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.088 -1.169 -0.120 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.135 -2.239 0.251 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.264 -1.748 0.862 0.00 0.00 -0.306 N ATOM 14 H LIG 1 -4.457 -0.755 0.801 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.976 -3.433 -0.006 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.435 -2.588 1.078 0.00 0.00 +0.117 C ATOM 17 C LIG 1 -6.309 -1.930 2.127 0.00 0.00 -0.022 A ATOM 18 C LIG 1 -7.447 -1.194 1.739 0.00 0.00 -0.028 A ATOM 19 C LIG 1 -8.220 -0.560 2.723 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.861 -0.638 4.069 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.726 -1.352 4.448 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.891 -1.134 0.290 0.00 0.00 +0.119 C ATOM 23 N LIG 1 -6.840 -1.513 -0.674 0.00 0.00 -0.299 NA ATOM 24 C LIG 1 -7.409 -1.642 -2.015 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -5.951 -1.993 3.483 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -6.220 -2.787 -0.247 0.00 0.00 +0.111 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -2.572 -0.370 -1.340 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.627 0.747 -1.796 0.00 0.00 +0.004 C BRANCH 28 29 ATOM 29 C LIG 1 -1.526 1.903 -0.795 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -0.534 2.965 -1.290 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 N LIG 1 -0.457 4.157 -0.428 0.00 0.00 -0.308 NA ATOM 32 C LIG 1 0.404 5.164 -1.058 0.00 0.00 +0.104 C ATOM 33 C LIG 1 0.058 3.844 0.907 0.00 0.00 +0.104 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 3.156 -0.901 -1.279 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.745 -1.576 -0.148 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.908 -1.117 0.742 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.736 -1.159 -2.406 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.112 0.274 -1.007 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 6.181 -0.156 -2.280 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.948 0.455 -2.193 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.453 0.603 -3.066 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.711 -0.737 -1.340 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 8.189 -0.640 -3.727 0.00 0.00 +0.013 C ATOM 44 C LIG 1 6.806 -0.019 -3.655 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.248 1.503 -0.715 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.049 2.687 -0.272 0.00 0.00 +0.082 A ATOM 47 S LIG 1 4.635 2.786 1.340 0.00 0.00 -0.072 S ATOM 48 C LIG 1 5.328 4.324 0.994 0.00 0.00 +0.041 A ATOM 49 C LIG 1 5.049 4.659 -0.332 0.00 0.00 +0.079 A ATOM 50 C LIG 1 5.521 5.888 -0.836 0.00 0.00 +0.030 A ATOM 51 C LIG 1 6.255 6.743 -0.007 0.00 0.00 +0.022 A ATOM 52 C LIG 1 6.518 6.383 1.311 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 7.425 7.450 2.315 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 6.062 5.172 1.839 0.00 0.00 +0.037 A ATOM 55 N LIG 1 4.313 3.723 -1.038 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16