REMARK Name = BDB016833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.251 0.953 0.034 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.344 -0.157 -0.417 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.913 0.262 0.245 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.754 1.377 1.002 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.913 1.767 1.571 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 -2.820 0.895 1.139 0.00 0.00 +0.114 A ATOM 7 N LIG 1 -2.233 -0.073 0.307 0.00 0.00 -0.326 N ATOM 8 C LIG 1 0.604 1.856 0.926 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.040 2.846 1.490 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 4.363 0.472 -2.050 0.00 0.00 +0.151 A ATOM 11 C LIG 1 5.249 1.361 -1.415 0.00 0.00 +0.154 A ATOM 12 N LIG 1 6.559 1.694 -1.658 0.00 0.00 -0.126 NA ATOM 13 N LIG 1 6.936 2.598 -0.765 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 5.884 2.833 0.038 0.00 0.00 -0.247 N ATOM 15 C LIG 1 6.005 3.789 1.107 0.00 0.00 +0.175 C ATOM 16 C LIG 1 4.793 2.090 -0.322 0.00 0.00 +0.094 A ATOM 17 C LIG 1 3.487 1.986 0.182 0.00 0.00 +0.053 A ATOM 18 C LIG 1 2.592 1.099 -0.442 0.00 0.00 +0.043 A ATOM 19 C LIG 1 3.050 0.364 -1.548 0.00 0.00 +0.071 A BRANCH 10 21 ATOM 20 C LIG 1 5.942 -0.270 -3.669 0.00 0.00 +0.277 C ATOM 21 O LIG 1 4.617 -0.335 -3.152 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 0.838 -1.524 0.032 0.00 0.00 -0.021 A ATOM 23 C LIG 1 1.099 -1.806 1.386 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.556 -3.066 1.780 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.762 -4.057 0.824 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 2.321 -5.610 1.308 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 1.516 -3.799 -0.522 0.00 0.00 +0.020 A ATOM 28 C LIG 1 1.055 -2.540 -0.916 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 -4.280 1.038 1.497 0.00 0.00 +0.059 C ATOM 30 C LIG 1 -4.872 -0.172 2.228 0.00 0.00 +0.039 C ATOM 31 C LIG 1 -6.322 -0.412 1.827 0.00 0.00 +0.160 C ATOM 32 O LIG 1 -7.021 0.824 1.781 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -6.587 1.694 0.735 0.00 0.00 +0.160 C ATOM 34 C LIG 1 -5.134 1.493 0.313 0.00 0.00 +0.039 C ENDBRANCH 6 29 BRANCH 7 35 ATOM 35 C LIG 1 -2.908 -1.167 -0.382 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.691 -1.137 -1.895 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -2.578 -2.537 0.208 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 5