REMARK Name = BDB038319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.923 1.252 -1.504 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -3.304 0.495 -2.464 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -1.961 0.820 -2.357 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -1.071 0.192 -3.249 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.588 -0.712 -4.122 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -2.921 -0.924 -4.120 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.753 1.743 -1.352 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 -3.864 -0.361 -3.338 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -2.953 1.980 -0.864 0.00 0.00 +0.202 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 0.292 0.517 -3.262 0.00 0.00 -0.327 N ATOM 11 H LIG 1 0.500 1.062 -2.427 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 1.191 -0.600 -3.499 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 2.623 -0.104 -3.725 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 3.213 0.779 -2.619 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 3.254 0.113 -1.242 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 3.893 1.050 -0.215 0.00 0.00 +0.002 C BRANCH 16 17 ATOM 17 C LIG 1 3.897 0.496 1.214 0.00 0.00 +0.019 C BRANCH 17 18 ATOM 18 C LIG 1 4.732 -0.770 1.419 0.00 0.00 +0.101 C BRANCH 18 19 ATOM 19 N LIG 1 6.112 -0.566 1.012 0.00 0.00 -0.343 N ATOM 20 H LIG 1 6.435 -1.188 0.265 0.00 0.00 +0.146 HD BRANCH 19 21 ATOM 21 C LIG 1 7.122 -0.125 1.850 0.00 0.00 +0.040 A ATOM 22 C LIG 1 8.452 -0.175 1.446 0.00 0.00 +0.070 A ATOM 23 C LIG 1 9.050 -0.755 0.239 0.00 0.00 +0.256 C ATOM 24 N LIG 1 10.396 -0.507 0.298 0.00 0.00 -0.222 N ATOM 25 C LIG 1 10.733 0.117 1.465 0.00 0.00 +0.255 C ATOM 26 O LIG 1 11.839 0.429 1.870 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 8.426 -1.352 -0.621 0.00 0.00 -0.269 OA ATOM 28 C LIG 1 9.493 0.343 2.201 0.00 0.00 +0.051 A ATOM 29 C LIG 1 9.284 0.945 3.424 0.00 0.00 +0.014 A ATOM 30 C LIG 1 7.964 1.024 3.867 0.00 0.00 +0.003 A ATOM 31 C LIG 1 6.904 0.507 3.086 0.00 0.00 +0.024 A BRANCH 24 32 ATOM 32 C LIG 1 11.343 -1.032 -0.680 0.00 0.00 +0.171 C ATOM 33 C LIG 1 12.078 -2.225 -0.063 0.00 0.00 +0.240 C ATOM 34 O LIG 1 11.524 -3.070 0.640 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 13.415 -2.328 -0.350 0.00 0.00 -0.255 N ATOM 36 H LIG 1 13.863 -3.154 0.024 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 14.267 -1.261 -0.452 0.00 0.00 +0.219 C ATOM 38 O LIG 1 15.477 -1.409 -0.294 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 13.645 0.095 -0.670 0.00 0.00 +0.098 C ATOM 40 C LIG 1 12.270 0.010 -1.311 0.00 0.00 +0.041 C ENDBRANCH 24 32 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 1 41 ATOM 41 C LIG 1 -5.356 1.360 -1.298 0.00 0.00 +0.161 C BRANCH 41 46 ATOM 42 C LIG 1 -6.598 2.281 2.183 0.00 0.00 +0.072 A ATOM 43 N LIG 1 -6.498 1.115 2.860 0.00 0.00 -0.253 NA ATOM 44 C LIG 1 -6.060 0.027 2.180 0.00 0.00 +0.134 A ATOM 45 C LIG 1 -5.689 0.013 0.833 0.00 0.00 +0.053 A ATOM 46 C LIG 1 -5.763 1.238 0.152 0.00 0.00 -0.003 A ATOM 47 C LIG 1 -6.225 2.376 0.842 0.00 0.00 +0.035 A BRANCH 42 52 ATOM 48 C LIG 1 -8.197 5.572 4.509 0.00 0.00 +0.190 A ATOM 49 C LIG 1 -7.458 4.552 5.106 0.00 0.00 +0.168 A ATOM 50 F LIG 1 -7.219 4.539 6.426 0.00 0.00 -0.202 F ATOM 51 C LIG 1 -6.938 3.496 4.350 0.00 0.00 +0.052 A ATOM 52 C LIG 1 -7.133 3.418 2.958 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -7.888 4.440 2.366 0.00 0.00 +0.052 A ATOM 54 C LIG 1 -8.402 5.491 3.132 0.00 0.00 +0.168 A ATOM 55 F LIG 1 -9.136 6.423 2.506 0.00 0.00 -0.202 F BRANCH 48 57 ATOM 56 C LIG 1 -8.601 6.760 6.535 0.00 0.00 +0.277 C ATOM 57 O LIG 1 -8.755 6.660 5.125 0.00 0.00 -0.490 OA ENDBRANCH 48 57 ENDBRANCH 42 52 BRANCH 45 58 ATOM 58 N LIG 1 -5.301 -1.150 0.145 0.00 0.00 -0.326 N ATOM 59 C LIG 1 -6.495 -1.919 -0.319 0.00 0.00 +0.133 C ATOM 60 C LIG 1 -6.138 -3.363 -0.816 0.00 0.00 +0.075 C ATOM 61 C LIG 1 -4.659 -3.419 -1.261 0.00 0.00 +0.031 C ATOM 62 C LIG 1 -3.683 -2.955 -0.167 0.00 0.00 +0.021 C ATOM 63 C LIG 1 -4.308 -1.982 0.838 0.00 0.00 +0.105 C BRANCH 60 64 ATOM 64 C LIG 1 -7.134 -3.745 -1.928 0.00 0.00 +0.063 A ATOM 65 N LIG 1 -8.210 -4.495 -1.544 0.00 0.00 -0.258 NA ATOM 66 C LIG 1 -9.124 -4.822 -2.483 0.00 0.00 +0.111 A ATOM 67 C LIG 1 -9.033 -4.432 -3.808 0.00 0.00 +0.020 A ATOM 68 C LIG 1 -7.947 -3.654 -4.187 0.00 0.00 +0.003 A ATOM 69 C LIG 1 -6.989 -3.300 -3.241 0.00 0.00 +0.025 A ENDBRANCH 60 64 BRANCH 60 70 ATOM 70 N LIG 1 -6.266 -4.341 0.317 0.00 0.00 -0.319 NA ATOM 71 H LIG 1 -7.275 -4.414 0.497 0.00 0.00 +0.119 HD ATOM 72 H LIG 1 -6.046 -5.264 -0.064 0.00 0.00 +0.119 HD ENDBRANCH 60 70 ENDBRANCH 45 58 ENDBRANCH 41 46 ENDBRANCH 1 41 TORSDOF 18