REMARK Name = BDB023839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.072 -0.745 1.668 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.573 -1.362 0.553 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.582 -0.567 0.041 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.273 -1.004 -1.160 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.771 -2.209 -1.623 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.216 -2.872 -2.819 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.679 -4.286 -2.664 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.410 -4.122 -1.829 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.716 -2.896 -1.020 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.194 -0.391 -1.691 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.688 0.579 0.872 0.00 0.00 +0.018 A ATOM 12 N LIG 1 -2.086 -2.525 0.052 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.751 0.433 1.883 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.530 1.749 0.738 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -4.462 2.562 -0.385 0.00 0.00 +0.178 A ATOM 16 O LIG 1 -3.608 2.414 -1.438 0.00 0.00 -0.452 OA ATOM 17 C LIG 1 -4.054 3.473 -2.306 0.00 0.00 +0.467 C ATOM 18 O LIG 1 -5.062 4.309 -1.711 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 -5.286 3.655 -0.536 0.00 0.00 +0.209 A ATOM 20 C LIG 1 -6.216 4.001 0.427 0.00 0.00 +0.175 A ATOM 21 C LIG 1 -6.296 3.215 1.591 0.00 0.00 +0.082 A ATOM 22 C LIG 1 -5.460 2.084 1.735 0.00 0.00 +0.029 A BRANCH 21 23 ATOM 23 C LIG 1 -7.281 3.580 2.643 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -8.207 4.347 2.392 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -7.105 3.082 3.904 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -6.226 2.701 4.224 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -7.727 3.450 4.614 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -7.010 5.092 0.201 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.702 5.119 0.899 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 11 14 BRANCH 1 30 ATOM 30 C LIG 1 -0.960 -1.238 2.469 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.513 -0.418 0.650 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.356 -0.130 0.207 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.424 -1.110 1.843 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.388 -1.596 2.439 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.075 -0.127 -0.518 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.887 0.505 -1.696 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.629 0.809 -2.085 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.502 1.423 -3.273 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.496 0.519 -1.347 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 -0.072 0.941 -1.940 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.669 -0.126 -0.122 0.00 0.00 +0.060 A ATOM 42 C LIG 1 2.971 -0.446 0.281 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 7.076 1.098 -1.098 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.444 -0.295 -1.159 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.378 -0.408 -0.134 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.681 -1.218 1.058 0.00 0.00 +0.122 C ATOM 47 C LIG 1 7.184 -1.161 1.410 0.00 0.00 +0.103 C ATOM 48 N LIG 1 8.074 -1.654 0.343 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 9.422 -1.112 0.482 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.503 -1.428 -0.998 0.00 0.00 +0.106 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7