REMARK Name = BDB029005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.021 -0.093 -1.498 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.907 0.457 -0.250 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.168 0.580 0.281 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.295 1.132 1.610 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.062 1.459 2.202 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -0.835 1.318 1.516 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -2.120 2.012 3.548 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -4.380 1.301 2.157 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.095 0.082 -0.677 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.733 0.811 0.312 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -3.346 -0.336 -1.767 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.544 -0.016 -0.641 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -6.184 -1.217 -0.981 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.584 -1.313 -0.965 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -8.349 -0.210 -0.574 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -7.708 0.985 -0.248 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -8.427 2.058 0.113 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.320 1.089 -0.282 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -8.186 -2.605 -1.375 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.593 -3.667 -1.252 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.435 -2.554 -1.937 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.731 -1.706 -2.412 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.735 -3.422 -2.368 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.716 -0.247 -0.472 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -9.996 -1.180 -0.403 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 0.448 1.777 2.233 0.00 0.00 +0.451 C ATOM 27 F LIG 1 0.780 0.948 3.261 0.00 0.00 -0.163 F ATOM 28 F LIG 1 0.324 3.023 2.772 0.00 0.00 -0.163 F ATOM 29 F LIG 1 1.534 1.831 1.414 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.900 -0.435 -2.366 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.159 0.980 -2.658 0.00 0.00 -0.283 N ATOM 32 H LIG 1 1.402 1.965 -2.681 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.186 0.807 -2.864 0.00 0.00 +0.237 C ATOM 34 O LIG 1 -0.804 1.732 -3.402 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.008 -0.213 -0.661 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.140 -1.501 -1.028 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.306 -1.976 -1.982 0.00 0.00 +0.134 A ATOM 38 C LIG 1 2.300 -1.234 -2.583 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 1.459 -1.936 -3.914 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 2.129 0.086 -2.162 0.00 0.00 +0.057 A ATOM 41 C LIG 1 3.033 0.607 -1.231 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 4.107 -1.346 2.007 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.250 -0.490 1.455 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.880 0.359 0.284 0.00 0.00 -0.310 N ATOM 45 C LIG 1 6.067 0.881 -0.453 0.00 0.00 +0.122 C ATOM 46 C LIG 1 7.343 0.870 0.417 0.00 0.00 +0.103 C ATOM 47 N LIG 1 7.730 -0.487 0.860 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 8.674 -0.416 1.971 0.00 0.00 +0.105 C ATOM 49 C LIG 1 6.540 -1.311 1.195 0.00 0.00 +0.106 C ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8