REMARK Name = BDB029089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.811 -1.855 1.931 0.00 0.00 -0.259 N ATOM 2 C LIG 1 -4.144 -1.204 0.740 0.00 0.00 +0.267 A ATOM 3 O LIG 1 -4.972 -1.617 -0.066 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -3.383 0.005 0.514 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -3.386 0.999 -0.501 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -2.403 1.914 -0.162 0.00 0.00 +0.097 A ATOM 7 N LIG 1 -1.823 1.505 1.016 0.00 0.00 -0.322 N ATOM 8 C LIG 1 -2.410 0.339 1.424 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.062 -0.334 2.541 0.00 0.00 -0.200 NA ATOM 10 C LIG 1 -2.794 -1.391 2.767 0.00 0.00 +0.210 A ATOM 11 CL LIG 1 -2.391 -2.224 4.226 0.00 0.00 -0.042 Cl ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -4.221 1.144 -1.679 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.616 1.142 -1.560 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.445 1.283 -2.688 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.850 1.424 -3.950 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.452 1.426 -4.065 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -3.709 1.602 -5.616 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.639 1.290 -2.941 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.918 1.282 -2.444 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.385 1.275 -1.310 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.745 1.298 -3.527 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.372 1.384 -4.467 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.742 1.353 -3.376 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.619 1.567 -5.082 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.004 1.651 -5.838 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 5 12 BRANCH 1 26 ATOM 26 C LIG 1 -4.574 -3.031 2.268 0.00 0.00 +0.289 C BRANCH 26 28 ATOM 27 C LIG 1 -6.343 -3.754 3.640 0.00 0.00 +0.196 C ATOM 28 O LIG 1 -5.489 -2.671 3.298 0.00 0.00 -0.362 OA ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 7 29 ATOM 29 C LIG 1 -0.774 2.212 1.729 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 0.607 1.776 1.282 0.00 0.00 +0.237 C ATOM 31 N LIG 1 0.895 0.451 1.562 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.165 -0.091 2.027 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 1.370 2.583 0.756 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 2.081 -0.267 1.254 0.00 0.00 +0.057 A ATOM 35 C LIG 1 2.167 -1.611 1.618 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.880 -2.438 2.412 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 3.326 -2.301 1.313 0.00 0.00 +0.134 A ATOM 38 N LIG 1 4.390 -1.753 0.684 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 4.325 -0.452 0.329 0.00 0.00 +0.123 A ATOM 40 C LIG 1 3.174 0.301 0.593 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 5.400 0.136 -0.351 0.00 0.00 -0.310 N ATOM 42 C LIG 1 6.433 -0.802 -0.871 0.00 0.00 +0.086 C ATOM 43 C LIG 1 5.926 -1.463 -2.157 0.00 0.00 +0.029 C ATOM 44 C LIG 1 7.757 -0.042 -1.180 0.00 0.00 +0.106 C ATOM 45 N LIG 1 8.354 0.677 -0.031 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 9.380 -0.122 0.634 0.00 0.00 +0.105 C ATOM 47 C LIG 1 7.313 1.089 0.936 0.00 0.00 +0.103 C ATOM 48 C LIG 1 5.939 1.362 0.284 0.00 0.00 +0.122 C ENDBRANCH 39 41 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 9