REMARK Name = BDB023771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.063 -0.106 0.918 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -2.847 -0.822 -0.293 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.692 -1.568 -0.138 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.078 -2.369 -1.046 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -1.748 -2.452 -2.155 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.338 -3.244 -3.359 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.640 -3.326 -4.153 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.394 -2.063 -3.772 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -2.948 -1.797 -2.430 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.197 -1.339 1.119 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.560 -0.914 -1.558 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -4.570 -0.273 -1.823 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.016 -0.443 1.766 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 -5.850 1.556 2.853 0.00 0.00 +0.198 A ATOM 15 C LIG 1 -4.830 0.667 2.497 0.00 0.00 +0.176 A ATOM 16 F LIG 1 -4.522 -0.364 3.298 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -4.118 0.823 1.294 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.442 1.888 0.442 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -5.458 2.790 0.789 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -6.149 2.622 1.992 0.00 0.00 +0.174 A BRANCH 19 21 ATOM 21 C LIG 1 -5.787 3.894 -0.140 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.925 4.144 -0.501 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -4.716 4.613 -0.600 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -3.822 4.583 -0.134 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -4.946 5.450 -1.117 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 14 27 ATOM 26 C LIG 1 -6.399 0.458 4.901 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -6.634 1.513 3.979 0.00 0.00 -0.489 OA ENDBRANCH 14 27 BRANCH 20 28 ATOM 28 O LIG 1 -7.114 3.517 2.374 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.499 3.173 3.203 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 1 17 BRANCH 10 30 ATOM 30 C LIG 1 -0.028 -1.998 1.690 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 1.332 -1.461 1.256 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.374 -0.766 0.067 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.499 -0.661 -0.433 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 2.319 -1.697 1.958 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.490 -0.193 -0.595 0.00 0.00 +0.060 A ATOM 36 C LIG 1 2.259 0.537 -1.757 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.666 0.759 -2.382 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 3.349 1.091 -2.405 0.00 0.00 +0.235 A ATOM 39 F LIG 1 3.160 1.807 -3.531 0.00 0.00 -0.182 F ATOM 40 N LIG 1 4.623 0.964 -1.981 0.00 0.00 -0.203 NA ATOM 41 C LIG 1 4.867 0.262 -0.852 0.00 0.00 +0.127 A ATOM 42 C LIG 1 3.808 -0.329 -0.153 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 6.194 0.100 -0.448 0.00 0.00 -0.308 N ATOM 44 C LIG 1 6.532 0.051 0.995 0.00 0.00 +0.097 C ATOM 45 C LIG 1 6.888 -1.384 1.382 0.00 0.00 +0.030 C ATOM 46 C LIG 1 7.708 1.010 1.317 0.00 0.00 +0.182 C ATOM 47 O LIG 1 8.894 0.753 0.553 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 8.623 0.423 -0.824 0.00 0.00 +0.179 C ATOM 49 C LIG 1 7.195 0.767 -1.305 0.00 0.00 +0.135 C ENDBRANCH 41 43 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8