REMARK Name = BDB038223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.906 -1.958 -3.477 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -3.031 -0.824 -2.556 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.703 -0.558 -1.858 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.566 -0.384 -2.863 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.496 -1.606 -3.777 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.831 -1.866 -4.464 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.418 -2.755 -3.708 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -6.513 -3.291 -4.984 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.987 -3.871 -5.654 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -5.348 -3.353 -5.706 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.161 -2.920 -5.240 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -4.130 -2.390 -4.006 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.235 -2.296 -3.245 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.598 -2.623 -2.931 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -8.344 -3.211 -3.285 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -6.145 -0.491 2.647 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -7.553 -0.231 3.116 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -7.704 0.434 4.144 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.614 -0.746 2.360 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.382 -1.254 1.034 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.064 -1.397 0.582 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.790 -1.873 -0.714 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.807 -2.223 -1.599 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -9.122 -2.057 -1.153 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -9.408 -1.586 0.139 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -5.944 -1.046 1.445 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.993 -0.587 2.872 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.506 0.840 2.671 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -10.169 -1.038 4.329 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -5.142 -0.091 3.518 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.919 0.363 2.950 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -5.301 3.770 2.011 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -4.917 2.574 2.712 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -5.542 2.226 3.438 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -4.078 1.644 2.128 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -3.492 1.822 1.064 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 0.638 -0.203 -2.108 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 1.776 0.166 -2.878 0.00 0.00 +0.134 C ATOM 39 C LIG 1 2.751 -0.990 -3.083 0.00 0.00 +0.116 C ATOM 40 N LIG 1 4.018 -0.326 -3.417 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 5.158 -1.205 -3.223 0.00 0.00 +0.105 C ATOM 42 C LIG 1 4.037 0.978 -2.709 0.00 0.00 +0.096 C ATOM 43 C LIG 1 2.647 1.120 -2.074 0.00 0.00 +0.055 C BRANCH 42 44 ATOM 44 C LIG 1 5.175 1.305 -1.719 0.00 0.00 +0.248 C BRANCH 44 45 ATOM 45 O LIG 1 5.133 0.438 -0.583 0.00 0.00 -0.490 OA BRANCH 45 46 ATOM 46 C LIG 1 6.175 0.523 0.301 0.00 0.00 +0.121 A ATOM 47 C LIG 1 7.182 1.492 0.278 0.00 0.00 +0.059 A ATOM 48 C LIG 1 8.158 1.411 1.255 0.00 0.00 +0.053 A ATOM 49 C LIG 1 9.326 2.256 1.485 0.00 0.00 +0.255 C ATOM 50 N LIG 1 9.956 1.766 2.598 0.00 0.00 -0.222 N ATOM 51 C LIG 1 9.336 0.639 3.067 0.00 0.00 +0.255 C ATOM 52 O LIG 1 9.665 -0.092 3.982 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.632 3.203 0.786 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 8.159 0.427 2.225 0.00 0.00 +0.050 A ATOM 55 C LIG 1 7.176 -0.538 2.278 0.00 0.00 +0.017 A ATOM 56 C LIG 1 6.173 -0.477 1.302 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 11.249 2.260 3.046 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.359 1.368 2.480 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.214 0.615 1.518 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.589 1.494 3.087 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.324 0.910 2.712 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.872 2.111 4.280 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.985 2.024 4.790 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 12.766 2.941 4.893 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.395 2.372 4.561 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13