REMARK Name = BDB050134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.710 2.606 3.204 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -4.861 3.122 2.072 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.490 2.924 2.160 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -2.686 3.272 0.976 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -1.154 3.161 1.192 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -0.860 3.545 2.604 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -1.411 4.381 2.811 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -1.363 2.446 3.454 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -0.431 1.234 3.260 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -0.122 0.942 1.800 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -0.569 1.791 0.836 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.852 2.072 3.172 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -5.383 3.703 1.119 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 0.764 -0.226 1.577 0.00 0.00 -0.021 A ATOM 15 C LIG 1 1.957 -0.090 0.853 0.00 0.00 +0.012 A ATOM 16 C LIG 1 2.802 -1.186 0.631 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.480 -2.436 1.153 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.322 -2.568 1.923 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.480 -1.473 2.144 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.187 -3.594 0.992 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.404 -3.558 0.247 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 4.153 -3.679 -1.256 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 5.388 -3.773 -1.983 0.00 0.00 -0.486 OA BRANCH 23 24 ATOM 24 C LIG 1 5.808 -2.556 -2.467 0.00 0.00 +0.157 A ATOM 25 C LIG 1 6.900 -1.923 -1.860 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.749 -2.641 -0.535 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 7.341 -0.677 -2.317 0.00 0.00 +0.027 A ATOM 28 C LIG 1 6.730 -0.065 -3.418 0.00 0.00 -0.047 A ATOM 29 C LIG 1 7.170 1.296 -3.874 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.671 -0.723 -4.059 0.00 0.00 +0.027 A ATOM 31 C LIG 1 5.226 -1.968 -3.600 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 3.967 -2.754 -4.489 0.00 0.00 -0.080 Cl ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -0.238 1.602 -0.618 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -0.722 0.441 -1.232 0.00 0.00 -0.290 N ATOM 35 O LIG 1 0.467 2.444 -1.173 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 0.034 -0.227 -2.285 0.00 0.00 +0.077 C ATOM 37 C LIG 1 1.451 0.075 -2.689 0.00 0.00 +0.024 C ATOM 38 C LIG 1 0.319 0.441 -3.608 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -2.182 0.319 -1.408 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 C LIG 1 -2.911 -0.586 -0.430 0.00 0.00 -0.027 A ATOM 41 C LIG 1 -4.298 -0.429 -0.169 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -5.114 0.607 -0.907 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -4.926 -1.248 0.802 0.00 0.00 -0.047 A ATOM 44 C LIG 1 -6.378 -1.081 1.171 0.00 0.00 +0.044 C ATOM 45 C LIG 1 -4.203 -2.286 1.405 0.00 0.00 +0.003 A ATOM 46 C LIG 1 -2.874 -2.509 1.065 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -2.240 -1.669 0.155 0.00 0.00 +0.005 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10