REMARK Name = BDB036124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.689 0.913 0.559 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 0.390 1.612 0.602 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.357 1.600 -0.735 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.542 0.157 -1.206 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.395 0.009 -2.485 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.090 -1.060 -1.824 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -1.699 -0.608 -0.517 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.800 -0.584 -1.255 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.498 -0.468 0.102 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.361 -1.536 -2.209 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.191 -2.263 -1.351 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -5.407 -2.705 -1.756 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -5.806 -2.437 -3.018 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -4.972 -1.747 -3.819 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -3.763 -1.278 -3.476 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.747 -2.569 -0.071 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.697 -3.024 0.807 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.402 -2.139 1.633 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.317 -2.626 2.570 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.526 -3.997 2.658 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.405 -4.471 3.549 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.830 -4.888 1.844 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.902 -4.403 0.922 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.128 -0.693 1.595 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.092 0.176 1.065 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -4.057 -0.333 2.078 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.896 1.636 1.223 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.869 2.061 2.693 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.671 2.154 0.467 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.284 -0.292 0.314 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.346 0.291 -1.100 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.576 -0.013 1.084 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.702 1.700 -0.165 0.00 0.00 +0.088 C BRANCH 33 42 ATOM 34 C LIG 1 10.657 -0.208 -0.199 0.00 0.00 +0.019 C ATOM 35 C LIG 1 9.442 0.624 0.214 0.00 0.00 +0.024 C ATOM 36 C LIG 1 8.596 -0.133 1.221 0.00 0.00 +0.139 C ATOM 37 O LIG 1 9.023 -0.583 2.279 0.00 0.00 -0.297 OA ATOM 38 C LIG 1 7.168 -0.308 0.766 0.00 0.00 +0.081 C ATOM 39 C LIG 1 7.025 0.725 -0.373 0.00 0.00 -0.022 C ATOM 40 C LIG 1 6.026 0.238 -1.437 0.00 0.00 +0.007 C ATOM 41 C LIG 1 4.599 0.107 -0.895 0.00 0.00 +0.005 C ATOM 42 C LIG 1 4.173 1.252 0.047 0.00 0.00 +0.003 C ATOM 43 C LIG 1 5.114 2.457 -0.120 0.00 0.00 +0.005 C ATOM 44 C LIG 1 6.578 2.107 0.169 0.00 0.00 +0.007 C ATOM 45 C LIG 1 8.456 0.779 -0.961 0.00 0.00 +0.021 C ATOM 46 C LIG 1 9.892 1.961 0.803 0.00 0.00 +0.019 C ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 8