REMARK Name = BDB029095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.862 0.669 1.035 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.904 1.591 0.021 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.883 1.200 -0.868 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.090 1.997 -2.055 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.232 3.099 -2.127 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.292 3.368 -1.139 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.315 3.942 -3.303 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.923 1.718 -2.906 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.503 0.034 -0.347 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.094 2.672 -0.062 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.847 -0.268 0.839 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.605 -0.758 -0.852 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.752 -0.943 -0.069 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.836 -1.688 -0.560 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.754 -2.294 -1.823 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.606 -2.105 -2.603 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.454 -2.832 -4.163 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.539 -1.334 -2.124 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -9.039 -1.787 0.304 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.973 -1.748 1.524 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -10.245 -1.884 -0.336 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -11.047 -1.750 0.273 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.340 -1.500 -1.276 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.755 -3.090 -2.308 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.344 -3.345 -1.573 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.964 0.721 2.170 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.192 1.655 1.593 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.360 2.511 1.557 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.520 0.480 1.766 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.078 -0.661 1.642 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.804 0.993 0.844 0.00 0.00 +0.123 A ATOM 32 N LIG 1 4.263 2.254 0.719 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.399 3.278 0.881 0.00 0.00 +0.134 A ATOM 34 C LIG 1 2.058 3.115 1.165 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 1.052 4.504 1.348 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.565 1.819 1.296 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.455 0.754 1.132 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 8.949 -0.893 -0.808 0.00 0.00 +0.105 C ATOM 39 N LIG 1 8.178 -1.186 0.394 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 6.723 -1.105 0.143 0.00 0.00 +0.104 C ATOM 41 C LIG 1 5.862 -2.083 0.985 0.00 0.00 +0.154 C ATOM 42 C LIG 1 4.470 -1.417 1.029 0.00 0.00 +0.139 C ATOM 43 N LIG 1 4.691 -0.027 0.619 0.00 0.00 -0.311 N ATOM 44 O LIG 1 6.393 -2.244 2.308 0.00 0.00 -0.372 OA ATOM 45 C LIG 1 7.754 -2.706 2.294 0.00 0.00 +0.175 C ATOM 46 C LIG 1 6.120 0.262 0.524 0.00 0.00 +0.128 C ATOM 47 C LIG 1 8.502 -2.499 0.957 0.00 0.00 +0.112 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7