REMARK Name = BDB011345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.508 1.024 0.384 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.512 0.459 -0.432 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.305 0.777 0.126 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.147 0.546 -0.138 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.746 1.416 0.953 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.740 2.010 1.764 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.836 2.763 2.718 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.511 1.587 1.204 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.879 1.747 1.394 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.122 1.620 1.108 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.021 1.292 0.160 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.386 1.492 0.301 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.261 1.108 -0.798 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -5.947 2.069 1.443 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.149 2.280 1.578 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -4.965 2.418 2.515 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.566 3.085 3.986 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.655 2.197 2.336 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.576 -0.915 0.006 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.207 -1.650 -1.029 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -2.450 -1.126 -2.420 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.571 -2.993 -0.797 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -2.338 -3.602 0.434 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.797 -5.241 0.680 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.730 -2.892 1.457 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.353 -1.565 1.244 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 4.678 -0.265 0.328 0.00 0.00 +0.228 A ATOM 28 C LIG 1 3.949 0.901 0.161 0.00 0.00 +0.078 A ATOM 29 C LIG 1 4.707 1.986 -0.223 0.00 0.00 +0.129 A ATOM 30 N LIG 1 6.036 1.938 -0.453 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 6.625 0.751 -0.289 0.00 0.00 +0.216 A ATOM 32 N LIG 1 6.006 -0.361 0.109 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 7.984 0.683 -0.509 0.00 0.00 -0.327 N ATOM 34 H LIG 1 8.385 -0.070 0.032 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 8.392 1.601 -0.399 0.00 0.00 +0.145 HD ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.821 -2.533 0.930 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.989 -1.393 0.740 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 1.773 -0.236 -1.695 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.084 0.431 -2.884 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.492 -1.734 -1.626 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6