REMARK Name = BDB016867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.967 0.835 0.102 0.00 0.00 -0.252 N ATOM 2 C LIG 1 1.321 -0.342 -0.583 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.099 0.022 -0.428 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.285 1.166 0.272 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.597 1.447 0.418 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 -2.233 0.451 -0.199 0.00 0.00 +0.114 A ATOM 7 N LIG 1 -1.328 -0.446 -0.771 0.00 0.00 -0.326 N ATOM 8 C LIG 1 0.986 1.731 0.646 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.149 2.765 1.274 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 6.473 -0.617 -1.431 0.00 0.00 +0.047 C ATOM 11 C LIG 1 5.612 0.309 -0.610 0.00 0.00 -0.004 A ATOM 12 C LIG 1 6.171 1.349 0.196 0.00 0.00 +0.164 A ATOM 13 N LIG 1 5.307 2.161 0.904 0.00 0.00 -0.285 N ATOM 14 C LIG 1 6.119 3.057 1.566 0.00 0.00 +0.135 A ATOM 15 N LIG 1 7.379 2.799 1.277 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 5.622 4.130 2.455 0.00 0.00 +0.088 C ATOM 17 C LIG 1 3.924 2.017 0.887 0.00 0.00 +0.118 A ATOM 18 C LIG 1 3.348 1.042 0.152 0.00 0.00 +0.055 A ATOM 19 N LIG 1 7.412 1.727 0.416 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 4.262 0.183 -0.620 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 1.644 -1.680 0.065 0.00 0.00 -0.021 A ATOM 22 C LIG 1 1.991 -2.781 -0.740 0.00 0.00 +0.007 A ATOM 23 C LIG 1 2.274 -4.023 -0.167 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.209 -4.180 1.215 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 2.553 -5.712 1.918 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.863 -3.106 2.030 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.580 -1.863 1.458 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -3.732 0.339 -0.246 0.00 0.00 +0.058 C ATOM 29 C LIG 1 -4.314 0.164 1.170 0.00 0.00 +0.026 C ATOM 30 C LIG 1 -5.713 0.773 1.315 0.00 0.00 +0.085 C ATOM 31 N LIG 1 -6.458 0.619 0.065 0.00 0.00 -0.305 NA ATOM 32 C LIG 1 -7.875 0.931 0.244 0.00 0.00 +0.104 C ATOM 33 C LIG 1 -5.876 1.437 -1.011 0.00 0.00 +0.085 C ATOM 34 C LIG 1 -4.349 1.563 -0.927 0.00 0.00 +0.026 C ENDBRANCH 6 28 BRANCH 7 35 ATOM 35 C LIG 1 -1.575 -1.640 -1.570 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.226 -2.767 -0.770 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -2.294 -1.349 -2.888 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 4