REMARK Name = BDB017624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.138 -1.300 0.950 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.654 -2.514 0.264 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.770 -2.157 -0.950 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.426 -1.341 -0.632 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.267 -0.644 0.669 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.178 -0.165 0.943 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.189 -0.027 0.709 0.00 0.00 +0.055 A ATOM 8 C LIG 1 5.663 -0.878 -0.269 0.00 0.00 +0.055 A ATOM 9 CL LIG 1 6.584 -1.497 -1.598 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 4.323 -1.302 -0.196 0.00 0.00 +0.044 A ATOM 11 C LIG 1 3.473 -0.902 0.843 0.00 0.00 +0.031 A ATOM 12 C LIG 1 4.021 -0.060 1.821 0.00 0.00 +0.024 A ATOM 13 C LIG 1 5.352 0.368 1.762 0.00 0.00 +0.016 A BRANCH 7 15 ATOM 14 O LIG 1 8.088 0.791 1.830 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 7.583 0.503 0.748 0.00 0.00 +0.246 C ATOM 16 N LIG 1 8.226 0.692 -0.458 0.00 0.00 -0.308 N ATOM 17 H LIG 1 7.775 0.386 -1.312 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 9.558 1.199 -0.544 0.00 0.00 +0.073 C ATOM 19 C LIG 1 9.802 2.637 -0.906 0.00 0.00 +0.024 C ATOM 20 C LIG 1 10.159 1.551 -1.877 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 -1.653 -2.151 -0.662 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -2.918 -1.325 -0.558 0.00 0.00 -0.031 A ATOM 23 C LIG 1 -3.812 -1.512 0.502 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -4.980 -0.746 0.580 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.281 0.233 -0.380 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.527 1.023 -0.225 0.00 0.00 +0.045 A ATOM 27 N LIG 1 -6.798 2.059 -1.115 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -5.960 2.493 -1.492 0.00 0.00 +0.146 HD ATOM 29 C LIG 1 -7.861 3.020 -0.841 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -9.068 2.288 -0.265 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -8.670 1.475 0.971 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -7.374 0.732 0.784 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -7.056 -0.323 1.783 0.00 0.00 +0.254 A ATOM 34 O LIG 1 -7.813 -0.585 2.713 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -4.391 0.396 -1.450 0.00 0.00 +0.012 A ATOM 36 N LIG 1 -5.870 -0.981 1.632 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -5.675 -1.693 2.322 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.223 -0.370 -1.536 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5