REMARK Name = BDB041381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.354 -0.155 -1.403 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -1.582 -1.038 -2.487 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.982 -2.300 -2.549 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.353 -3.007 -3.743 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.210 -2.294 -4.543 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.129 -2.698 -1.488 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.120 -1.861 -0.391 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -2.576 -0.770 -3.880 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.488 -0.600 -0.380 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.989 1.220 -1.293 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -5.059 -0.068 0.365 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -6.110 0.404 -0.501 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -6.365 1.740 -0.455 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -5.458 2.736 -0.821 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -5.790 4.061 -0.774 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -7.040 4.360 -0.386 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -8.009 3.449 -0.040 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -4.060 2.454 -1.343 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -3.429 1.158 -1.016 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -7.660 2.106 -0.086 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.747 0.752 0.355 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -6.744 -1.240 1.872 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.573 -0.269 1.801 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -7.305 5.689 -0.364 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -6.447 6.034 -0.667 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 1.015 -2.252 0.787 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 2.423 -1.643 0.708 0.00 0.00 -0.035 A ATOM 28 C LIG 1 3.401 -1.973 -0.261 0.00 0.00 -0.023 A ATOM 29 C LIG 1 3.195 -2.962 -1.367 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.618 -1.292 -0.187 0.00 0.00 +0.068 A ATOM 31 N LIG 1 5.739 -1.408 -1.066 0.00 0.00 -0.262 N ATOM 32 H LIG 1 5.443 -1.073 -1.985 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 6.780 -0.562 -0.512 0.00 0.00 -0.160 NA ATOM 34 H LIG 1 7.481 -1.190 -0.097 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 6.168 0.201 0.532 0.00 0.00 -0.247 N ATOM 36 C LIG 1 4.907 -0.328 0.785 0.00 0.00 +0.068 A ATOM 37 C LIG 1 3.977 -0.015 1.746 0.00 0.00 +0.027 A ATOM 38 C LIG 1 2.744 -0.673 1.704 0.00 0.00 +0.006 A BRANCH 35 39 ATOM 39 C LIG 1 6.956 0.904 1.544 0.00 0.00 +0.160 C BRANCH 39 40 ATOM 40 C LIG 1 6.945 2.434 1.296 0.00 0.00 +0.078 C ATOM 41 C LIG 1 7.612 2.810 -0.030 0.00 0.00 +0.042 C ATOM 42 C LIG 1 7.652 3.148 2.451 0.00 0.00 +0.042 C BRANCH 40 43 ATOM 43 O LIG 1 5.596 2.921 1.269 0.00 0.00 -0.388 OA ATOM 44 H LIG 1 5.142 2.388 0.586 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 26 27 BRANCH 26 45 ATOM 45 C LIG 1 1.027 -3.742 1.169 0.00 0.00 +0.133 C BRANCH 45 46 ATOM 46 C LIG 1 -0.144 -4.064 2.063 0.00 0.00 +0.306 C ATOM 47 O LIG 1 -0.058 -4.155 3.279 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 -1.316 -4.228 1.414 0.00 0.00 -0.481 OA ATOM 49 H LIG 1 -1.280 -4.090 0.449 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 26 45 ENDBRANCH 7 26 TORSDOF 12