REMARK Name = BDB064436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.624 0.349 1.331 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.993 -0.589 0.563 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.339 -0.205 0.555 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.234 -1.005 -0.184 0.00 0.00 +0.151 A ATOM 5 N LIG 1 0.733 -2.094 -0.820 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.590 -2.337 -0.722 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -1.144 -3.726 -1.554 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.524 0.930 1.318 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.536 -1.647 -0.056 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.675 1.232 1.771 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.590 -0.684 -0.274 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.851 -0.026 0.458 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.484 -1.814 -0.435 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.912 -1.323 -0.380 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.448 -0.591 -1.453 0.00 0.00 +0.019 A ATOM 16 C LIG 1 6.762 -0.126 -1.398 0.00 0.00 +0.014 A ATOM 17 I LIG 1 7.543 0.954 -2.994 0.00 0.00 -0.044 I ATOM 18 C LIG 1 7.555 -0.378 -0.279 0.00 0.00 +0.014 A ATOM 19 C LIG 1 7.027 -1.097 0.794 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.713 -1.565 0.746 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.038 0.389 1.644 0.00 0.00 +0.135 C BRANCH 21 23 ATOM 22 C LIG 1 -5.402 0.835 0.865 0.00 0.00 +0.155 C ATOM 23 C LIG 1 -3.910 0.837 0.467 0.00 0.00 +0.063 C ATOM 24 C LIG 1 -3.703 2.262 0.021 0.00 0.00 -0.021 C ATOM 25 C LIG 1 -4.866 2.888 -0.197 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -6.035 2.003 0.077 0.00 0.00 +0.166 C BRANCH 22 27 ATOM 27 O LIG 1 -6.007 -0.415 0.547 0.00 0.00 -0.388 OA ATOM 28 H LIG 1 -6.560 -0.251 -0.246 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -6.585 1.531 -1.149 0.00 0.00 -0.385 OA ATOM 30 H LIG 1 -5.880 1.555 -1.821 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7