REMARK Name = BDB013257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.421 -0.563 -1.406 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -3.440 0.167 -0.758 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -4.617 0.493 -1.483 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -5.539 1.364 -0.848 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -5.385 1.786 0.474 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -4.273 1.386 1.195 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.770 -0.025 -2.807 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.716 -0.712 -3.426 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.303 0.600 0.580 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.551 -0.996 -2.725 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -5.938 0.098 -3.595 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.821 0.110 -4.601 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -7.267 0.029 -3.259 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.550 -0.468 -2.020 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -6.778 -0.879 -1.510 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -8.096 0.337 -4.112 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.769 -0.441 -1.311 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.786 -1.044 -0.046 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -9.900 -0.911 0.785 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -11.031 -0.234 0.328 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -11.074 0.329 -0.964 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -9.917 0.221 -1.764 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -12.334 1.081 -1.433 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -12.285 1.531 -2.910 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -13.579 0.178 -1.282 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -12.518 2.347 -0.568 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 19 27 ATOM 27 N LIG 1 -9.841 -1.375 2.142 0.00 0.00 -0.217 N ATOM 28 H LIG 1 -9.148 -2.118 2.265 0.00 0.00 +0.173 HD BRANCH 27 29 ATOM 29 S LIG 1 -9.468 -0.195 3.309 0.00 0.00 +0.040 S ATOM 30 O LIG 1 -9.115 1.059 2.682 0.00 0.00 -0.155 OA ATOM 31 O LIG 1 -8.588 -0.851 4.254 0.00 0.00 -0.155 OA ATOM 32 C LIG 1 -11.049 -0.009 4.105 0.00 0.00 +0.218 C ENDBRANCH 27 29 ENDBRANCH 19 27 BRANCH 18 33 ATOM 33 O LIG 1 -7.674 -1.713 0.420 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -7.711 -3.077 -0.011 0.00 0.00 +0.277 C ENDBRANCH 18 33 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -1.269 -0.903 -0.730 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.186 0.168 -0.405 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.212 1.340 -1.070 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 1.069 1.788 -1.633 0.00 0.00 +0.116 A ATOM 39 C LIG 1 -0.134 1.113 -1.576 0.00 0.00 +0.066 A ATOM 40 C LIG 1 -0.160 -0.099 -0.900 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.009 -0.571 -0.303 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.339 -0.341 0.240 0.00 0.00 -0.299 N ATOM 43 H LIG 1 3.440 -1.326 0.024 0.00 0.00 +0.154 HD BRANCH 42 47 ATOM 44 C LIG 1 7.105 1.451 1.086 0.00 0.00 +0.078 A ATOM 45 C LIG 1 6.963 0.053 1.037 0.00 0.00 +0.134 A ATOM 46 C LIG 1 5.704 -0.510 0.757 0.00 0.00 +0.069 A ATOM 47 C LIG 1 4.584 0.286 0.463 0.00 0.00 +0.036 A ATOM 48 C LIG 1 4.738 1.671 0.535 0.00 0.00 +0.024 A ATOM 49 C LIG 1 5.978 2.247 0.831 0.00 0.00 +0.018 A BRANCH 44 52 ATOM 50 N LIG 1 9.480 1.421 1.722 0.00 0.00 -0.309 N ATOM 51 H LIG 1 9.326 0.441 1.945 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 8.383 2.178 1.384 0.00 0.00 +0.248 C ATOM 53 O LIG 1 8.427 3.404 1.331 0.00 0.00 -0.270 OA BRANCH 50 54 ATOM 54 C LIG 1 10.704 2.018 2.222 0.00 0.00 +0.132 C BRANCH 54 55 ATOM 55 C LIG 1 11.876 1.044 2.128 0.00 0.00 +0.178 C BRANCH 55 56 ATOM 56 O LIG 1 11.597 -0.099 2.949 0.00 0.00 -0.376 OA BRANCH 56 57 ATOM 57 C LIG 1 12.730 -0.959 3.124 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 C LIG 1 13.075 -1.752 1.861 0.00 0.00 +0.188 C BRANCH 58 59 ATOM 59 O LIG 1 13.867 -0.944 0.985 0.00 0.00 -0.375 OA BRANCH 59 60 ATOM 60 C LIG 1 14.120 -1.597 -0.262 0.00 0.00 +0.188 C BRANCH 60 61 ATOM 61 C LIG 1 15.027 -0.717 -1.128 0.00 0.00 +0.187 C BRANCH 61 63 ATOM 62 C LIG 1 17.151 -1.742 -0.765 0.00 0.00 +0.194 C ATOM 63 O LIG 1 16.353 -0.579 -0.607 0.00 0.00 -0.381 OA ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 44 52 BRANCH 45 64 ATOM 64 O LIG 1 8.043 -0.740 1.337 0.00 0.00 -0.494 OA ATOM 65 C LIG 1 8.182 -1.901 0.519 0.00 0.00 +0.277 C ENDBRANCH 45 64 ENDBRANCH 42 47 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 21