REMARK Name = BDB035668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.597 -1.090 -0.223 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.576 -1.843 -0.114 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.761 -3.046 -0.097 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.688 -0.892 -0.008 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.172 0.396 -0.051 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.023 1.479 0.035 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.397 1.248 0.162 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.919 -0.068 0.199 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 1.424 3.087 -0.009 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 3.042 -1.158 0.116 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -0.310 0.342 -0.187 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.339 -1.180 -0.560 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -3.013 -0.715 -0.442 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.920 -1.593 -0.351 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.188 -2.966 -0.394 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.495 -3.446 -0.525 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.565 -2.560 -0.611 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 -5.515 -0.210 -0.661 0.00 0.00 +0.090 C BRANCH 18 21 ATOM 19 C LIG 1 -6.184 -0.446 2.366 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -5.734 0.742 1.691 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -5.431 0.889 0.358 0.00 0.00 +0.141 A ATOM 22 N LIG 1 -5.021 2.129 0.169 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -5.068 2.793 1.370 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -5.497 1.947 2.274 0.00 0.00 +0.224 A ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -5.650 0.229 -2.127 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.616 1.157 -2.830 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -5.790 1.714 -3.669 0.00 0.00 +0.167 C ATOM 28 F LIG 1 -5.753 3.034 -3.951 0.00 0.00 -0.245 F ATOM 29 C LIG 1 -6.722 1.288 -2.509 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 30 ATOM 30 C LIG 1 5.410 -0.285 0.349 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 5.828 0.062 1.703 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 5.342 -0.557 2.353 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.270 0.180 1.965 0.00 0.00 +0.017 C ATOM 34 C LIG 1 8.185 -0.686 1.063 0.00 0.00 +0.022 C ATOM 35 C LIG 1 9.074 0.567 0.880 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.848 1.432 1.254 0.00 0.00 +0.022 C ATOM 37 C LIG 1 7.551 0.105 3.462 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7