REMARK Name = BDB062401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.094 -2.083 0.552 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.404 -3.118 -0.409 0.00 0.00 -0.311 N ATOM 3 H LIG 1 0.300 -3.813 -0.636 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.568 -3.300 -1.113 0.00 0.00 +0.244 C ATOM 5 O LIG 1 -1.630 -4.130 -2.013 0.00 0.00 -0.270 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.753 -2.478 -0.791 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -3.346 -2.546 0.472 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -4.513 -1.818 0.734 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.097 -1.025 -0.267 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -4.493 -0.982 -1.536 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -3.334 -1.714 -1.804 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 C LIG 1 -6.331 -0.273 -0.013 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -7.588 -0.894 -0.119 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -8.772 -0.166 0.057 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -8.710 1.216 0.381 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -7.449 1.818 0.505 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -6.278 1.087 0.308 0.00 0.00 +0.010 A BRANCH 15 18 ATOM 18 N LIG 1 -9.821 2.042 0.580 0.00 0.00 -0.326 N ATOM 19 C LIG 1 -10.511 2.504 -0.636 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -11.532 3.618 -0.306 0.00 0.00 +0.103 C ATOM 21 N LIG 1 -12.457 3.322 0.812 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -13.438 2.304 0.458 0.00 0.00 +0.105 C ATOM 23 C LIG 1 -11.662 2.930 1.996 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -10.644 1.790 1.772 0.00 0.00 +0.120 C ENDBRANCH 15 18 BRANCH 14 25 ATOM 25 N LIG 1 -10.048 -0.746 -0.118 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -10.801 -0.084 -0.059 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -10.375 -2.068 -0.305 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -9.649 -3.050 -0.274 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -11.841 -2.239 -0.511 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -12.720 -2.779 0.517 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -14.043 -2.872 0.273 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -14.600 -2.436 -1.036 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -15.799 -2.493 -1.264 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -13.689 -1.955 -1.942 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -14.070 -1.676 -2.840 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -12.342 -1.856 -1.697 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -12.113 -3.190 1.827 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -11.412 -2.174 2.391 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -13.062 -3.539 2.737 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -11.288 -4.255 1.712 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 14 25 ENDBRANCH 9 12 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 1.402 -1.964 0.837 0.00 0.00 +0.019 C BRANCH 41 42 ATOM 42 C LIG 1 2.292 -1.652 -0.371 0.00 0.00 +0.002 C BRANCH 42 43 ATOM 43 C LIG 1 1.919 -0.356 -1.099 0.00 0.00 +0.009 C BRANCH 43 44 ATOM 44 C LIG 1 2.922 -0.022 -2.202 0.00 0.00 +0.096 C BRANCH 44 47 ATOM 45 N LIG 1 4.139 1.773 -1.091 0.00 0.00 -0.304 N ATOM 46 H LIG 1 3.221 2.075 -0.786 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.236 0.530 -1.675 0.00 0.00 +0.214 C ATOM 48 O LIG 1 5.298 -0.084 -1.801 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 C LIG 1 5.277 2.344 -0.362 0.00 0.00 +0.164 C BRANCH 49 52 ATOM 50 C LIG 1 7.360 1.133 1.519 0.00 0.00 +0.164 C ATOM 51 N LIG 1 5.914 1.081 1.736 0.00 0.00 -0.286 N ATOM 52 C LIG 1 5.011 1.929 1.108 0.00 0.00 +0.237 C ATOM 53 O LIG 1 3.960 2.269 1.679 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 5.699 0.731 3.138 0.00 0.00 +0.140 C ATOM 55 C LIG 1 6.738 1.601 3.842 0.00 0.00 +0.134 C ATOM 56 C LIG 1 7.904 1.708 2.844 0.00 0.00 +0.065 C BRANCH 50 59 ATOM 57 N LIG 1 7.817 -0.704 -0.052 0.00 0.00 -0.310 N ATOM 58 H LIG 1 7.189 -0.231 -0.698 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 7.889 -0.293 1.260 0.00 0.00 +0.234 C ATOM 60 O LIG 1 8.289 -1.024 2.164 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 C LIG 1 8.348 -1.985 -0.476 0.00 0.00 +0.139 C BRANCH 61 65 ATOM 62 C LIG 1 12.615 -1.667 -1.220 0.00 0.00 -0.010 A ATOM 63 C LIG 1 12.129 -1.992 0.053 0.00 0.00 +0.009 A ATOM 64 C LIG 1 10.755 -2.107 0.286 0.00 0.00 +0.006 A ATOM 65 C LIG 1 9.835 -1.896 -0.750 0.00 0.00 -0.030 A ATOM 66 C LIG 1 10.316 -1.569 -2.026 0.00 0.00 +0.006 A ATOM 67 C LIG 1 11.694 -1.464 -2.259 0.00 0.00 +0.009 A BRANCH 62 70 ATOM 68 C LIG 1 14.977 -3.836 -0.710 0.00 0.00 +0.067 C ATOM 69 C LIG 1 15.090 -2.440 -1.216 0.00 0.00 +0.053 A ATOM 70 C LIG 1 14.057 -1.541 -1.443 0.00 0.00 +0.042 A ATOM 71 S LIG 1 14.707 -0.059 -2.041 0.00 0.00 -0.075 S ATOM 72 C LIG 1 16.279 -0.721 -1.942 0.00 0.00 +0.156 A ATOM 73 N LIG 1 16.358 -1.959 -1.506 0.00 0.00 -0.252 NA ENDBRANCH 62 70 ENDBRANCH 61 65 ENDBRANCH 57 61 ENDBRANCH 50 59 BRANCH 55 74 ATOM 74 O LIG 1 6.231 2.917 4.077 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 5.378 3.010 3.613 0.00 0.00 +0.210 HD ENDBRANCH 55 74 ENDBRANCH 49 52 BRANCH 49 76 ATOM 76 C LIG 1 5.415 3.884 -0.589 0.00 0.00 -0.011 C ATOM 77 C LIG 1 5.577 4.159 -2.094 0.00 0.00 +0.013 C ATOM 78 C LIG 1 4.211 4.692 -0.083 0.00 0.00 +0.013 C ATOM 79 C LIG 1 6.675 4.411 0.125 0.00 0.00 +0.013 C ENDBRANCH 49 76 ENDBRANCH 45 49 ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 20