REMARK Name = BDB016855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.593 -0.640 -0.141 0.00 0.00 -0.252 N ATOM 2 C LIG 1 0.751 0.350 0.620 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.589 -0.212 0.372 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.573 -1.297 -0.436 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.820 -1.762 -0.662 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 -2.622 -0.941 0.015 0.00 0.00 +0.114 A ATOM 7 N LIG 1 -1.886 0.026 0.704 0.00 0.00 -0.326 N ATOM 8 C LIG 1 0.781 -1.620 -0.806 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.122 -2.552 -1.519 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 5.769 1.337 1.704 0.00 0.00 +0.047 C ATOM 11 C LIG 1 5.088 0.372 0.767 0.00 0.00 -0.004 A ATOM 12 C LIG 1 5.827 -0.488 -0.104 0.00 0.00 +0.164 A ATOM 13 N LIG 1 5.121 -1.352 -0.918 0.00 0.00 -0.285 N ATOM 14 C LIG 1 6.082 -2.045 -1.623 0.00 0.00 +0.135 A ATOM 15 N LIG 1 7.277 -1.623 -1.259 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 5.786 -3.091 -2.626 0.00 0.00 +0.088 C ATOM 17 C LIG 1 3.733 -1.425 -0.947 0.00 0.00 +0.118 A ATOM 18 C LIG 1 2.990 -0.626 -0.152 0.00 0.00 +0.055 A ATOM 19 N LIG 1 7.116 -0.646 -0.305 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 3.735 0.286 0.733 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.876 1.779 0.111 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.825 2.083 -1.262 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.922 3.404 -1.705 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.068 4.436 -0.782 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.184 6.063 -1.327 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.116 4.158 0.582 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.018 2.837 1.027 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -4.119 -1.071 0.007 0.00 0.00 +0.059 C ATOM 29 C LIG 1 -4.677 -0.898 -1.417 0.00 0.00 +0.039 C ATOM 30 C LIG 1 -5.982 -1.662 -1.609 0.00 0.00 +0.160 C ATOM 31 O LIG 1 -6.704 -1.703 -0.382 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 -6.073 -2.543 0.587 0.00 0.00 +0.160 C ATOM 33 C LIG 1 -4.551 -2.420 0.584 0.00 0.00 +0.039 C ENDBRANCH 6 28 BRANCH 7 34 ATOM 34 C LIG 1 -2.340 1.085 1.596 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -3.054 0.563 2.843 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -3.127 2.176 0.871 0.00 0.00 +0.030 C ENDBRANCH 7 34 TORSDOF 4