REMARK Name = BDB029070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.238 -1.119 2.024 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.629 -1.994 1.048 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.781 -1.506 0.469 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.364 -2.248 -0.630 0.00 0.00 +0.263 A ATOM 5 N LIG 1 2.656 -3.419 -0.932 0.00 0.00 -0.302 N ATOM 6 C LIG 1 1.495 -3.774 -0.258 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.142 -4.235 -2.023 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.357 -1.877 -1.251 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.114 -0.294 1.130 0.00 0.00 +0.018 A ATOM 10 N LIG 1 0.946 -3.112 0.716 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.134 -0.077 2.085 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.221 0.615 0.918 0.00 0.00 +0.031 A ATOM 13 C LIG 1 5.537 0.188 0.972 0.00 0.00 +0.178 A ATOM 14 O LIG 1 5.981 -1.067 1.265 0.00 0.00 -0.452 OA ATOM 15 C LIG 1 7.401 -0.911 1.095 0.00 0.00 +0.467 C ATOM 16 O LIG 1 7.798 0.452 0.828 0.00 0.00 -0.449 OA ATOM 17 C LIG 1 6.577 1.055 0.738 0.00 0.00 +0.209 A ATOM 18 C LIG 1 6.375 2.393 0.452 0.00 0.00 +0.175 A ATOM 19 C LIG 1 5.060 2.872 0.400 0.00 0.00 +0.082 A ATOM 20 C LIG 1 3.991 1.972 0.633 0.00 0.00 +0.029 A BRANCH 19 21 ATOM 21 C LIG 1 4.696 4.290 0.110 0.00 0.00 +0.245 C ATOM 22 O LIG 1 3.531 4.670 0.126 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 5.706 5.160 -0.173 0.00 0.00 -0.325 N ATOM 24 H LIG 1 6.676 4.860 -0.156 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 5.482 6.129 -0.350 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 7.468 3.190 0.238 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 8.249 2.606 0.324 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 9 12 BRANCH 1 28 ATOM 28 C LIG 1 0.039 -1.250 2.838 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 -1.181 -0.307 0.903 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.253 -0.134 0.528 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.274 -0.929 2.134 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -2.333 -1.185 2.709 0.00 0.00 -0.274 OA BRANCH 29 38 ATOM 33 C LIG 1 -4.556 0.363 -0.584 0.00 0.00 +0.123 A ATOM 34 N LIG 1 -4.216 0.967 -1.742 0.00 0.00 -0.239 NA ATOM 35 C LIG 1 -2.900 1.131 -2.010 0.00 0.00 +0.134 A ATOM 36 C LIG 1 -1.884 0.721 -1.166 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 -0.239 0.976 -1.625 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 -2.228 0.103 0.040 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -3.583 -0.077 0.322 0.00 0.00 +0.068 A BRANCH 33 42 ATOM 40 C LIG 1 -6.578 -1.021 -2.351 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -6.840 0.176 -1.429 0.00 0.00 +0.097 C ATOM 42 N LIG 1 -5.920 0.166 -0.254 0.00 0.00 -0.308 N ATOM 43 C LIG 1 -6.305 1.193 0.750 0.00 0.00 +0.135 C ATOM 44 C LIG 1 -7.776 1.025 1.148 0.00 0.00 +0.179 C ATOM 45 O LIG 1 -8.634 1.120 0.003 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 -8.307 0.081 -0.933 0.00 0.00 +0.182 C ENDBRANCH 33 42 ENDBRANCH 29 38 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7