REMARK Name = BDB038261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.552 2.555 -0.431 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.875 1.187 -0.801 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.612 0.319 -0.768 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.337 1.048 -1.238 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.697 2.297 -2.049 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.544 3.263 -1.216 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.807 3.576 0.701 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.596 4.909 1.025 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.820 5.931 1.669 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.330 5.389 0.805 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.325 4.642 0.313 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.587 3.354 0.035 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.806 2.816 0.211 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.109 3.031 0.852 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.521 3.351 1.723 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.301 -1.412 0.770 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.755 -2.201 -0.395 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.397 -3.180 -0.786 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.553 -1.785 -0.990 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.887 -0.591 -0.548 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.429 0.137 0.520 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.815 1.319 0.980 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.639 1.808 0.402 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.121 1.098 -0.678 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.726 -0.082 -1.138 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.650 -0.313 1.177 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.040 -2.632 -2.088 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.136 -1.976 -3.469 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.683 -3.281 -1.796 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.462 -1.915 1.326 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.193 -1.153 2.266 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.355 -0.754 6.045 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.630 -0.719 4.630 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -14.598 -0.674 4.341 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.691 -1.173 3.719 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -11.560 -1.520 4.047 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 C LIG 1 0.597 0.123 -2.049 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.038 -1.062 -1.299 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 1.879 -0.719 -0.142 0.00 0.00 +0.085 C ATOM 40 C LIG 1 3.120 -1.605 0.009 0.00 0.00 +0.022 C ATOM 41 C LIG 1 3.996 -1.582 -1.272 0.00 0.00 -0.024 C ATOM 42 C LIG 1 5.094 -2.677 -1.165 0.00 0.00 +0.026 C ATOM 43 C LIG 1 6.388 -2.144 -0.546 0.00 0.00 +0.105 C ATOM 44 N LIG 1 6.950 -1.102 -1.414 0.00 0.00 -0.330 N ATOM 45 C LIG 1 6.006 -0.242 -2.141 0.00 0.00 +0.105 C ATOM 46 C LIG 1 4.669 -0.184 -1.401 0.00 0.00 +0.026 C ATOM 47 C LIG 1 3.095 -1.848 -2.516 0.00 0.00 +0.022 C ATOM 48 C LIG 1 1.625 -2.090 -2.162 0.00 0.00 +0.085 C BRANCH 44 49 ATOM 49 C LIG 1 8.276 -0.702 -1.285 0.00 0.00 +0.030 A ATOM 50 C LIG 1 9.021 -0.969 -0.123 0.00 0.00 +0.037 A ATOM 51 C LIG 1 10.332 -0.531 -0.058 0.00 0.00 +0.051 A ATOM 52 C LIG 1 11.306 -0.627 1.027 0.00 0.00 +0.255 C ATOM 53 N LIG 1 12.461 -0.051 0.572 0.00 0.00 -0.222 N ATOM 54 C LIG 1 12.296 0.473 -0.682 0.00 0.00 +0.254 C ATOM 55 O LIG 1 13.092 1.094 -1.360 0.00 0.00 -0.270 OA ATOM 56 O LIG 1 11.069 -1.112 2.117 0.00 0.00 -0.270 OA ATOM 57 C LIG 1 10.934 0.146 -1.097 0.00 0.00 +0.050 A ATOM 58 C LIG 1 10.260 0.421 -2.263 0.00 0.00 +0.015 A ATOM 59 C LIG 1 8.929 -0.012 -2.345 0.00 0.00 +0.024 A BRANCH 53 60 ATOM 60 C LIG 1 13.638 0.216 1.384 0.00 0.00 +0.171 C ATOM 61 C LIG 1 13.342 1.386 2.329 0.00 0.00 +0.240 C ATOM 62 O LIG 1 12.467 2.226 2.127 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 14.176 1.496 3.418 0.00 0.00 -0.255 N ATOM 64 H LIG 1 13.993 2.273 4.039 0.00 0.00 +0.158 HD ATOM 65 C LIG 1 15.128 0.602 3.844 0.00 0.00 +0.219 C ATOM 66 O LIG 1 15.760 0.797 4.878 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 15.393 -0.585 2.948 0.00 0.00 +0.098 C ATOM 68 C LIG 1 14.142 -0.985 2.178 0.00 0.00 +0.041 C ENDBRANCH 53 60 ENDBRANCH 44 49 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11