REMARK Name = BDB042053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.292 0.043 0.653 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.756 -0.813 1.239 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -1.976 -0.048 1.812 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -2.614 0.916 0.879 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -1.533 1.783 0.339 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.325 1.025 -0.261 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.117 0.721 1.668 0.00 0.00 +0.120 C BRANCH 7 16 ATOM 8 N LIG 1 4.941 -0.914 0.013 0.00 0.00 -0.282 N ATOM 9 C LIG 1 3.799 -0.169 0.262 0.00 0.00 +0.248 C ATOM 10 O LIG 1 3.336 0.708 -0.440 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.296 -0.580 1.587 0.00 0.00 +0.046 A ATOM 12 C LIG 1 4.228 -1.471 2.127 0.00 0.00 -0.018 A ATOM 13 C LIG 1 4.048 -2.008 3.390 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.908 -1.638 4.105 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.968 -0.748 3.554 0.00 0.00 +0.005 A ATOM 16 C LIG 1 2.146 -0.201 2.271 0.00 0.00 -0.021 A ATOM 17 C LIG 1 5.351 -1.688 1.171 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 4.950 2.252 -3.892 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 5.190 1.343 -3.100 0.00 0.00 +0.219 C ATOM 20 N LIG 1 6.133 1.507 -2.119 0.00 0.00 -0.255 N ATOM 21 H LIG 1 6.542 2.429 -2.066 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 6.470 0.644 -1.107 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.221 1.004 -0.199 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 5.827 -0.742 -1.133 0.00 0.00 +0.163 C ATOM 25 C LIG 1 5.225 -1.103 -2.488 0.00 0.00 +0.041 C ATOM 26 C LIG 1 4.457 0.026 -3.152 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 16 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -3.383 0.231 -0.204 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.477 -0.711 0.326 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -4.628 -1.992 -0.235 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -5.628 -2.856 0.220 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -6.487 -2.448 1.236 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -7.715 -3.515 1.797 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -6.360 -1.182 1.802 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.361 -0.317 1.347 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.014 1.204 -1.214 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -3.906 0.947 -2.592 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -4.488 1.809 -3.526 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -5.187 2.932 -3.091 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -5.903 3.992 -4.242 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -5.310 3.203 -1.731 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.728 2.342 -0.797 0.00 0.00 +0.007 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6