REMARK Name = BDB050846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.118 -0.342 -1.542 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.615 -0.629 -1.697 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 4.473 0.416 -1.242 0.00 0.00 -0.376 OA BRANCH 3 4 ATOM 4 C LIG 1 4.404 1.652 -1.961 0.00 0.00 +0.178 C BRANCH 4 5 ATOM 5 C LIG 1 4.965 1.561 -3.384 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 N LIG 1 6.377 1.224 -3.395 0.00 0.00 -0.313 N ATOM 7 H LIG 1 6.621 0.263 -3.188 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 7.345 2.206 -3.318 0.00 0.00 +0.218 C ATOM 9 O LIG 1 7.082 3.408 -3.324 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 8.761 1.658 -3.256 0.00 0.00 +0.094 C ATOM 11 C LIG 1 9.075 1.087 -1.874 0.00 0.00 +0.119 C ATOM 12 N LIG 1 9.835 2.142 -1.143 0.00 0.00 -0.314 N ATOM 13 C LIG 1 10.031 3.283 -2.058 0.00 0.00 +0.107 C ATOM 14 C LIG 1 9.823 2.726 -3.460 0.00 0.00 +0.033 C BRANCH 12 15 ATOM 15 C LIG 1 11.049 1.590 -0.664 0.00 0.00 +0.131 A ATOM 16 C LIG 1 11.108 1.063 0.650 0.00 0.00 +0.040 A ATOM 17 C LIG 1 12.316 0.485 1.065 0.00 0.00 +0.028 A ATOM 18 C LIG 1 13.409 0.435 0.202 0.00 0.00 +0.056 A ATOM 19 C LIG 1 13.244 0.944 -1.072 0.00 0.00 +0.126 A ATOM 20 N LIG 1 12.104 1.527 -1.512 0.00 0.00 -0.239 NA BRANCH 16 21 ATOM 21 C LIG 1 9.982 1.129 1.595 0.00 0.00 +0.069 A ATOM 22 N LIG 1 8.908 1.972 1.418 0.00 0.00 -0.277 N ATOM 23 H LIG 1 8.759 2.592 0.625 0.00 0.00 +0.189 HD ATOM 24 N LIG 1 8.000 1.921 2.407 0.00 0.00 -0.182 NA ATOM 25 C LIG 1 8.489 0.996 3.233 0.00 0.00 +0.135 A ATOM 26 C LIG 1 9.714 0.469 2.778 0.00 0.00 +0.049 A ENDBRANCH 16 21 BRANCH 18 27 ATOM 27 C LIG 1 14.672 -0.203 0.649 0.00 0.00 +0.250 C ATOM 28 N LIG 1 15.832 0.323 0.106 0.00 0.00 -0.281 N ATOM 29 H LIG 1 15.755 1.156 -0.465 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 14.593 -1.116 1.463 0.00 0.00 -0.270 OA BRANCH 28 31 ATOM 31 C LIG 1 17.155 -0.123 0.334 0.00 0.00 +0.034 A ATOM 32 C LIG 1 17.489 -1.225 1.122 0.00 0.00 +0.027 A ATOM 33 C LIG 1 18.829 -1.592 1.311 0.00 0.00 +0.048 A ATOM 34 C LIG 1 19.846 -0.852 0.709 0.00 0.00 +0.129 A ATOM 35 C LIG 1 19.522 0.223 -0.115 0.00 0.00 +0.048 A ATOM 36 C LIG 1 18.185 0.593 -0.289 0.00 0.00 +0.027 A BRANCH 34 37 ATOM 37 O LIG 1 21.169 -1.162 0.826 0.00 0.00 -0.420 OA BRANCH 37 38 ATOM 38 C LIG 1 21.636 -1.160 2.181 0.00 0.00 +0.489 C ATOM 39 CL LIG 1 23.408 -1.133 2.199 0.00 0.00 +0.000 Cl ATOM 40 F LIG 1 21.193 -2.271 2.824 0.00 0.00 -0.149 F ATOM 41 F LIG 1 21.156 -0.074 2.843 0.00 0.00 -0.149 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 18 27 ENDBRANCH 12 15 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 O LIG 1 1.389 -1.496 -1.963 0.00 0.00 -0.374 OA BRANCH 42 43 ATOM 43 C LIG 1 0.046 -1.221 -2.375 0.00 0.00 +0.201 C BRANCH 43 44 ATOM 44 C LIG 1 -0.888 -0.793 -1.237 0.00 0.00 +0.257 C BRANCH 44 45 ATOM 45 O LIG 1 -1.092 -1.903 -0.355 0.00 0.00 -0.490 OA BRANCH 45 48 ATOM 46 C LIG 1 -4.245 -0.913 1.323 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -3.012 -0.773 0.671 0.00 0.00 +0.057 A ATOM 48 C LIG 1 -2.270 -1.908 0.336 0.00 0.00 +0.121 A ATOM 49 C LIG 1 -2.733 -3.172 0.713 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -3.950 -3.314 1.382 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -4.711 -2.184 1.689 0.00 0.00 +0.012 A BRANCH 46 52 ATOM 52 C LIG 1 -5.010 0.316 1.654 0.00 0.00 +0.212 C ATOM 53 O LIG 1 -4.397 1.287 2.092 0.00 0.00 -0.285 OA BRANCH 52 57 ATOM 54 C LIG 1 -8.421 -0.386 0.624 0.00 0.00 +0.099 A ATOM 55 S LIG 1 -8.896 1.074 1.399 0.00 0.00 -0.078 S ATOM 56 C LIG 1 -7.275 1.365 1.861 0.00 0.00 +0.078 A ATOM 57 C LIG 1 -6.458 0.337 1.430 0.00 0.00 +0.118 A ATOM 58 N LIG 1 -7.135 -0.662 0.729 0.00 0.00 -0.239 NA BRANCH 54 61 ATOM 59 C LIG 1 -11.668 -0.625 -0.920 0.00 0.00 +0.237 C ATOM 60 N LIG 1 -10.279 -0.561 -1.025 0.00 0.00 -0.291 N ATOM 61 C LIG 1 -9.428 -1.289 -0.070 0.00 0.00 +0.132 C ATOM 62 C LIG 1 -8.726 -2.322 -0.972 0.00 0.00 +0.031 C ATOM 63 C LIG 1 -8.452 -1.521 -2.242 0.00 0.00 +0.021 C ATOM 64 C LIG 1 -9.701 -0.654 -2.369 0.00 0.00 +0.108 C ATOM 65 O LIG 1 -12.380 -0.994 -1.861 0.00 0.00 -0.274 OA BRANCH 59 66 ATOM 66 C LIG 1 -12.332 -0.156 0.397 0.00 0.00 +0.162 C BRANCH 66 67 ATOM 67 C LIG 1 -12.805 -1.254 1.391 0.00 0.00 +0.018 C ATOM 68 C LIG 1 -13.001 -2.653 0.778 0.00 0.00 +0.006 C ATOM 69 C LIG 1 -13.226 -3.750 1.830 0.00 0.00 +0.000 C ATOM 70 C LIG 1 -13.656 -3.198 3.182 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -12.646 -2.193 3.741 0.00 0.00 +0.000 C ATOM 72 C LIG 1 -11.958 -1.342 2.666 0.00 0.00 +0.006 C ENDBRANCH 66 67 BRANCH 66 74 ATOM 73 C LIG 1 -14.146 1.545 0.697 0.00 0.00 +0.230 C ATOM 74 N LIG 1 -13.514 0.585 -0.079 0.00 0.00 -0.302 N ATOM 75 H LIG 1 -13.973 0.207 -0.904 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 -13.650 1.955 1.744 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 C LIG 1 -15.485 2.043 0.095 0.00 0.00 +0.137 C ATOM 78 C LIG 1 -15.241 3.196 -0.873 0.00 0.00 +0.034 C BRANCH 77 80 ATOM 79 C LIG 1 -16.309 3.526 1.887 0.00 0.00 +0.101 C ATOM 80 N LIG 1 -16.509 2.297 1.134 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 -17.422 2.345 0.685 0.00 0.00 +0.122 HD ENDBRANCH 77 80 ENDBRANCH 73 77 ENDBRANCH 66 74 ENDBRANCH 59 66 ENDBRANCH 54 61 ENDBRANCH 52 57 ENDBRANCH 46 52 ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 25