REMARK Name = BDB029108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.707 -0.685 -1.904 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.129 0.616 -1.863 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.256 0.675 -1.073 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.881 1.965 -0.871 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.219 3.004 -1.537 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.082 2.783 -2.302 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.758 4.340 -1.398 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.891 2.123 -0.193 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.530 -0.640 -0.604 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.501 1.635 -2.494 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.551 -1.459 -1.145 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.591 -1.140 0.253 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.309 -1.930 1.373 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.043 -2.241 1.692 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.339 -2.405 2.178 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.062 -3.172 3.244 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.669 -2.110 1.887 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.970 -1.318 0.777 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.930 -0.835 -0.038 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.368 -0.950 0.452 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.156 -0.537 1.288 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.733 -1.091 -0.861 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.186 -1.630 -1.517 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -10.715 -0.953 -1.062 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.655 -2.639 2.673 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.235 -3.075 3.438 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.568 -1.171 -2.662 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.123 0.291 -1.698 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.510 1.014 -2.049 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.264 -1.024 -1.903 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.374 -2.021 -1.573 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.341 0.437 0.228 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.556 1.768 0.271 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.659 2.582 -0.330 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.525 2.137 -0.986 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.473 3.290 -1.719 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.283 0.763 -1.032 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.204 -0.082 -0.404 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 4.559 0.551 3.103 0.00 0.00 +0.029 C ATOM 40 C LIG 1 5.230 0.211 1.768 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.242 -0.432 0.863 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.789 -1.497 -0.008 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.271 -1.227 -0.359 0.00 0.00 +0.104 C ATOM 44 N LIG 1 7.144 -1.223 0.832 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 6.436 -0.737 2.036 0.00 0.00 +0.107 C BRANCH 44 46 ATOM 46 C LIG 1 8.470 -0.583 0.691 0.00 0.00 +0.108 C ATOM 47 C LIG 1 9.215 -1.020 -0.578 0.00 0.00 +0.181 C ATOM 48 O LIG 1 8.930 0.249 -1.228 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 8.463 0.802 0.032 0.00 0.00 +0.181 C ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8