REMARK Name = BDB016866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.992 0.552 0.573 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -1.025 -0.212 -0.288 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.255 0.315 0.238 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.073 1.198 1.252 0.00 0.00 +0.149 A ATOM 5 N LIG 1 1.241 1.706 1.693 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 2.172 1.149 0.924 0.00 0.00 +0.114 A ATOM 7 N LIG 1 1.596 0.262 -0.001 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.331 1.386 1.522 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.797 2.139 2.361 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -5.690 0.934 1.261 0.00 0.00 +0.151 A ATOM 11 C LIG 1 -6.220 0.340 0.103 0.00 0.00 +0.154 A ATOM 12 N LIG 1 -7.519 0.145 -0.296 0.00 0.00 -0.126 NA ATOM 13 N LIG 1 -7.504 -0.455 -1.479 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 -6.218 -0.643 -1.818 0.00 0.00 -0.247 N ATOM 15 C LIG 1 -5.909 -1.290 -3.064 0.00 0.00 +0.175 C ATOM 16 C LIG 1 -5.360 -0.156 -0.868 0.00 0.00 +0.094 A ATOM 17 C LIG 1 -3.963 -0.094 -0.757 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -3.412 0.480 0.402 0.00 0.00 +0.043 A ATOM 19 C LIG 1 -4.286 0.974 1.389 0.00 0.00 +0.071 A BRANCH 10 21 ATOM 20 C LIG 1 -6.078 2.417 3.072 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -6.567 1.398 2.206 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 -1.177 -1.717 -0.135 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.141 -2.336 1.127 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.291 -3.720 1.250 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.480 -4.499 0.112 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.660 -6.203 0.260 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.521 -3.907 -1.148 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.370 -2.524 -1.272 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 3.631 1.525 1.053 0.00 0.00 +0.058 C ATOM 30 C LIG 1 4.123 2.374 -0.122 0.00 0.00 +0.026 C ATOM 31 C LIG 1 5.582 2.803 0.071 0.00 0.00 +0.085 C ATOM 32 N LIG 1 6.421 1.808 0.752 0.00 0.00 -0.305 NA ATOM 33 C LIG 1 7.814 1.905 0.329 0.00 0.00 +0.104 C ATOM 34 C LIG 1 5.905 0.448 0.647 0.00 0.00 +0.085 C ATOM 35 C LIG 1 4.561 0.347 1.372 0.00 0.00 +0.026 C ENDBRANCH 6 29 BRANCH 7 36 ATOM 36 C LIG 1 2.291 -0.504 -1.030 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.332 -2.002 -0.732 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.764 -0.219 -2.436 0.00 0.00 +0.030 C ENDBRANCH 7 36 TORSDOF 5