REMARK Name = BDB038306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.311 0.389 0.234 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.424 0.674 -0.813 0.00 0.00 +0.136 A ATOM 3 F LIG 1 -0.837 0.623 -2.089 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.914 0.994 -0.581 0.00 0.00 +0.087 A ATOM 5 C LIG 1 1.415 1.055 0.719 0.00 0.00 +0.158 A ATOM 6 C LIG 1 0.555 0.755 1.773 0.00 0.00 +0.166 A ATOM 7 F LIG 1 0.976 0.756 3.045 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.783 0.424 1.537 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -4.851 0.238 -1.173 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -5.401 -0.718 -0.307 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -4.551 -1.198 0.695 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -3.257 -0.835 0.881 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -2.726 0.047 0.007 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -3.498 0.604 -1.012 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -6.694 -1.191 -0.379 0.00 0.00 -0.327 N ATOM 16 C LIG 1 -7.683 -0.732 0.604 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -8.620 -1.890 1.062 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -9.169 -2.622 -0.188 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -8.051 -3.080 -1.133 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -7.170 -1.906 -1.557 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 -7.844 -2.901 1.848 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 -7.438 -2.459 2.670 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -8.532 -3.563 2.225 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 -9.755 -1.343 1.990 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 -10.745 -0.361 1.343 0.00 0.00 +0.371 C ATOM 26 F LIG 1 -11.498 -0.981 0.403 0.00 0.00 -0.206 F ATOM 27 F LIG 1 -11.621 0.043 2.308 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 -10.465 -2.471 2.565 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 -11.325 -2.132 2.882 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -5.652 0.944 -2.244 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -10.042 2.840 -1.499 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -8.666 2.661 -1.285 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -7.803 3.149 -0.326 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -6.638 2.612 -0.622 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -6.719 1.766 -1.700 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -8.003 1.824 -2.170 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -8.528 1.184 -3.227 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -9.844 1.452 -3.348 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -10.617 2.226 -2.555 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -10.844 3.612 -0.668 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -10.326 4.319 -0.157 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -11.692 3.907 -1.136 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 2.737 1.386 0.790 0.00 0.00 -0.489 OA BRANCH 43 44 ATOM 44 C LIG 1 3.272 1.837 2.032 0.00 0.00 +0.229 C BRANCH 44 45 ATOM 45 C LIG 1 3.991 0.715 2.781 0.00 0.00 +0.042 C BRANCH 45 46 ATOM 46 C LIG 1 4.924 -0.148 1.924 0.00 0.00 +0.022 C BRANCH 46 47 ATOM 47 C LIG 1 5.955 0.651 1.126 0.00 0.00 +0.101 C BRANCH 47 48 ATOM 48 N LIG 1 6.917 -0.280 0.536 0.00 0.00 -0.343 N ATOM 49 H LIG 1 7.489 -0.727 1.264 0.00 0.00 +0.146 HD BRANCH 48 50 ATOM 50 C LIG 1 7.722 0.191 -0.506 0.00 0.00 +0.040 A ATOM 51 C LIG 1 9.094 -0.020 -0.530 0.00 0.00 +0.070 A ATOM 52 C LIG 1 9.977 -0.628 0.468 0.00 0.00 +0.256 C ATOM 53 N LIG 1 11.250 -0.563 -0.032 0.00 0.00 -0.222 N ATOM 54 C LIG 1 11.272 0.025 -1.264 0.00 0.00 +0.255 C ATOM 55 O LIG 1 12.220 0.223 -1.999 0.00 0.00 -0.270 OA ATOM 56 O LIG 1 9.602 -1.052 1.546 0.00 0.00 -0.269 OA ATOM 57 C LIG 1 9.895 0.390 -1.583 0.00 0.00 +0.051 A ATOM 58 C LIG 1 9.384 1.028 -2.695 0.00 0.00 +0.014 A ATOM 59 C LIG 1 8.007 1.246 -2.716 0.00 0.00 +0.003 A ATOM 60 C LIG 1 7.190 0.828 -1.641 0.00 0.00 +0.024 A BRANCH 53 61 ATOM 61 C LIG 1 12.411 -1.095 0.669 0.00 0.00 +0.171 C ATOM 62 C LIG 1 12.964 -2.292 -0.107 0.00 0.00 +0.240 C ATOM 63 O LIG 1 12.252 -3.167 -0.598 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 14.326 -2.361 -0.229 0.00 0.00 -0.255 N ATOM 65 H LIG 1 14.667 -3.184 -0.710 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 15.154 -1.279 -0.364 0.00 0.00 +0.219 C ATOM 67 O LIG 1 16.272 -1.405 -0.857 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 14.599 0.065 0.034 0.00 0.00 +0.098 C ATOM 69 C LIG 1 13.469 -0.056 1.042 0.00 0.00 +0.041 C ENDBRANCH 53 61 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 17