REMARK Name = BDB038227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.686 1.925 -1.059 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.492 0.819 -0.113 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.890 1.331 1.194 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.551 2.055 0.972 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.437 2.654 -0.434 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.805 3.084 -0.943 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.322 0.074 -3.658 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.797 0.644 -4.809 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.230 0.140 -6.395 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.898 1.662 -4.623 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.518 2.107 -3.411 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.039 1.498 -2.335 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.926 0.492 -2.438 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.341 -0.905 -3.787 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.141 -1.534 -4.558 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.709 -1.069 1.354 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.604 -2.213 0.945 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.598 -2.442 1.638 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.269 -2.950 -0.196 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.261 -2.470 -1.103 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.509 -1.343 -0.751 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.525 -0.829 -1.619 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.251 -1.425 -2.850 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.026 -2.531 -3.209 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.010 -3.049 -2.353 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.734 -0.674 0.525 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -10.098 -4.126 -0.549 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -11.418 -3.702 -1.199 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -10.348 -5.093 0.619 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -9.014 -0.497 2.578 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.483 0.775 2.914 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -11.175 2.702 1.029 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -10.388 1.692 1.683 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -10.811 0.795 1.907 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -9.125 1.951 2.170 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -8.564 3.039 2.064 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 0.510 1.123 1.225 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 1.773 1.720 1.503 0.00 0.00 +0.134 C ATOM 39 C LIG 1 2.631 0.790 2.363 0.00 0.00 +0.116 C ATOM 40 N LIG 1 4.042 1.071 2.027 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 4.752 1.640 3.171 0.00 0.00 +0.105 C ATOM 42 C LIG 1 4.046 1.995 0.865 0.00 0.00 +0.096 C ATOM 43 C LIG 1 2.647 1.855 0.269 0.00 0.00 +0.055 C BRANCH 42 44 ATOM 44 C LIG 1 5.127 1.673 -0.182 0.00 0.00 +0.248 C BRANCH 44 45 ATOM 45 O LIG 1 6.412 2.138 0.254 0.00 0.00 -0.490 OA BRANCH 45 46 ATOM 46 C LIG 1 7.394 1.203 0.428 0.00 0.00 +0.121 A ATOM 47 C LIG 1 8.695 1.666 0.199 0.00 0.00 +0.059 A ATOM 48 C LIG 1 9.732 0.775 0.389 0.00 0.00 +0.053 A ATOM 49 C LIG 1 11.172 0.951 0.228 0.00 0.00 +0.255 C ATOM 50 N LIG 1 11.755 -0.237 0.582 0.00 0.00 -0.222 N ATOM 51 C LIG 1 10.818 -1.181 0.900 0.00 0.00 +0.255 C ATOM 52 O LIG 1 10.974 -2.350 1.197 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 11.704 1.980 -0.142 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.515 -0.525 0.803 0.00 0.00 +0.050 A ATOM 55 C LIG 1 8.245 -1.005 1.055 0.00 0.00 +0.017 A ATOM 56 C LIG 1 7.175 -0.119 0.872 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 57 C LIG 1 13.179 -0.484 0.434 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.438 -1.260 -0.863 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.654 -1.298 -1.810 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.665 -1.883 -0.949 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.840 -2.384 -1.810 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.585 -2.067 0.055 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.593 -2.742 -0.126 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.313 -1.350 1.359 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.817 -1.215 1.612 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