REMARK Name = BDB011023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.132 0.968 0.336 0.00 0.00 -0.030 A ATOM 2 C LIG 1 2.777 0.646 0.156 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.935 0.457 1.264 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.419 0.584 2.561 0.00 0.00 +0.113 A ATOM 5 N LIG 1 1.593 0.398 3.678 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 0.338 0.167 3.469 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.272 0.067 2.235 0.00 0.00 -0.251 N ATOM 8 C LIG 1 3.770 0.907 2.729 0.00 0.00 +0.150 A ATOM 9 F LIG 1 4.280 1.045 3.963 0.00 0.00 -0.203 F ATOM 10 C LIG 1 0.508 0.112 1.081 0.00 0.00 +0.267 A ATOM 11 O LIG 1 0.138 -0.161 -0.058 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 4.620 1.101 1.640 0.00 0.00 +0.045 A ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -1.686 -0.176 2.197 0.00 0.00 +0.145 A ATOM 14 N LIG 1 -2.287 -0.549 3.353 0.00 0.00 -0.195 NA ATOM 15 C LIG 1 -3.613 -0.776 3.347 0.00 0.00 +0.219 A ATOM 16 C LIG 1 -4.409 -0.659 2.222 0.00 0.00 +0.072 A ATOM 17 C LIG 1 -3.844 -0.247 1.011 0.00 0.00 -0.025 A ATOM 18 C LIG 1 -2.450 -0.007 1.038 0.00 0.00 +0.051 A BRANCH 17 19 ATOM 19 C LIG 1 -4.697 -0.026 -0.334 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -4.210 -0.850 -1.579 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -5.670 -1.208 -1.916 0.00 0.00 -0.012 C ATOM 22 C LIG 1 -6.314 -0.454 -3.067 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.067 -0.767 -0.493 0.00 0.00 +0.022 C BRANCH 19 24 ATOM 24 C LIG 1 -4.812 1.533 -0.623 0.00 0.00 +0.144 A ATOM 25 N LIG 1 -5.439 2.486 0.134 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.143 2.322 1.376 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -5.246 3.668 -0.512 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -4.536 3.465 -1.596 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -4.253 2.122 -1.661 0.00 0.00 -0.134 NA ENDBRANCH 19 24 ENDBRANCH 17 19 BRANCH 15 30 ATOM 30 O LIG 1 -4.247 -1.192 4.498 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.476 -0.974 5.671 0.00 0.00 +0.445 C ATOM 32 F LIG 1 -3.469 0.360 5.932 0.00 0.00 -0.204 F ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 7 13 BRANCH 1 33 ATOM 33 C LIG 1 5.038 1.197 -0.857 0.00 0.00 +0.119 C BRANCH 33 37 ATOM 34 C LIG 1 7.609 -2.784 -1.409 0.00 0.00 +0.009 C ATOM 35 C LIG 1 6.989 -1.522 -2.008 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.698 -1.133 -1.271 0.00 0.00 +0.088 C ATOM 37 N LIG 1 5.037 0.071 -1.799 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.532 0.494 -3.115 0.00 0.00 +0.085 C ATOM 39 C LIG 1 5.713 -0.698 -4.051 0.00 0.00 +0.016 C ATOM 40 C LIG 1 6.727 -1.705 -3.508 0.00 0.00 +0.006 C ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 7