REMARK Name = BDB042397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.489 0.293 -1.127 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -1.044 0.355 0.163 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -2.430 0.360 0.365 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.304 0.343 -0.750 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.758 0.272 -2.035 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.372 0.248 -2.219 0.00 0.00 +0.010 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.772 0.279 -1.679 0.00 0.00 +0.040 A ATOM 8 C LIG 1 2.985 -0.652 -2.354 0.00 0.00 +0.052 A ATOM 9 C LIG 1 1.605 -0.644 -2.167 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.881 -1.570 -2.816 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.973 0.288 -1.326 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.788 1.235 -0.678 0.00 0.00 +0.012 A ATOM 13 C LIG 1 3.176 1.238 -0.856 0.00 0.00 +0.014 A BRANCH 7 19 ATOM 14 C LIG 1 9.187 -0.888 1.761 0.00 0.00 +0.105 C ATOM 15 N LIG 1 8.046 -0.042 1.422 0.00 0.00 -0.302 NA ATOM 16 C LIG 1 6.813 -0.847 1.315 0.00 0.00 +0.103 C ATOM 17 C LIG 1 5.683 -0.125 0.557 0.00 0.00 +0.123 C ATOM 18 N LIG 1 6.085 0.240 -0.808 0.00 0.00 -0.295 N ATOM 19 C LIG 1 5.234 0.272 -1.906 0.00 0.00 +0.247 C ATOM 20 O LIG 1 5.631 0.295 -3.068 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 7.526 0.328 -1.048 0.00 0.00 +0.123 C ATOM 22 C LIG 1 8.299 0.765 0.209 0.00 0.00 +0.103 C ENDBRANCH 7 19 ENDBRANCH 1 11 BRANCH 4 23 ATOM 23 N LIG 1 -4.698 0.341 -0.501 0.00 0.00 -0.326 N ATOM 24 C LIG 1 -5.434 1.434 -1.177 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -6.957 1.180 -1.111 0.00 0.00 +0.103 C ATOM 26 N LIG 1 -7.402 -0.081 -1.746 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 -8.008 0.150 -3.054 0.00 0.00 +0.105 C ATOM 28 C LIG 1 -6.294 -1.058 -1.851 0.00 0.00 +0.103 C ATOM 29 C LIG 1 -5.306 -1.006 -0.664 0.00 0.00 +0.120 C ENDBRANCH 4 23 BRANCH 3 30 ATOM 30 N LIG 1 -3.017 0.476 1.653 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -4.026 0.345 1.531 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.606 -0.142 2.864 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -3.357 0.146 4.008 0.00 0.00 +0.102 A ATOM 34 C LIG 1 -2.963 -0.573 5.130 0.00 0.00 +0.155 A ATOM 35 CL LIG 1 -3.816 -0.431 6.623 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -1.903 -1.395 5.204 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -1.227 -1.530 4.063 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -1.520 -0.943 2.896 0.00 0.00 -0.219 NA BRANCH 33 39 ATOM 39 N LIG 1 -4.542 0.921 3.942 0.00 0.00 -0.353 N ATOM 40 H LIG 1 -4.822 1.283 4.851 0.00 0.00 +0.143 HD ATOM 41 H LIG 1 -4.465 1.655 3.238 0.00 0.00 +0.143 HD ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 3 30 TORSDOF 6