REMARK Name = BDB010972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.438 -1.289 -0.756 0.00 0.00 -0.239 N ATOM 2 N LIG 1 0.125 -0.053 -0.713 0.00 0.00 -0.166 NA ATOM 3 C LIG 1 1.338 -0.176 -1.266 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.547 -1.537 -1.664 0.00 0.00 +0.032 A ATOM 5 C LIG 1 2.681 -2.077 -2.276 0.00 0.00 +0.066 A ATOM 6 C LIG 1 3.659 -1.062 -2.469 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.509 0.319 -2.085 0.00 0.00 -0.031 A ATOM 8 C LIG 1 2.325 0.801 -1.472 0.00 0.00 +0.035 A ATOM 9 C LIG 1 0.408 -2.218 -1.329 0.00 0.00 +0.123 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.766 -0.560 0.833 0.00 0.00 -0.032 A ATOM 11 C LIG 1 -2.468 -0.421 0.295 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -1.750 -1.506 -0.240 0.00 0.00 +0.066 A ATOM 13 C LIG 1 -2.338 -2.775 -0.255 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -3.629 -2.960 0.255 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -4.309 -1.860 0.804 0.00 0.00 +0.010 A BRANCH 10 19 ATOM 16 C LIG 1 -5.873 2.902 3.366 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -5.124 1.580 3.363 0.00 0.00 -0.012 C ATOM 18 C LIG 1 -5.701 0.464 2.469 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -4.564 0.709 1.418 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -3.821 1.513 2.543 0.00 0.00 +0.022 C BRANCH 19 21 ATOM 21 C LIG 1 -5.048 1.627 0.213 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.890 1.288 -0.813 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -6.535 0.028 -1.058 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -5.998 2.398 -1.594 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -5.271 3.365 -1.087 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.665 2.877 0.046 0.00 0.00 -0.134 NA ENDBRANCH 19 21 ENDBRANCH 10 19 BRANCH 14 27 ATOM 27 C LIG 1 -4.262 -4.327 0.262 0.00 0.00 +0.191 C BRANCH 27 28 ATOM 28 O LIG 1 -5.623 -4.231 -0.140 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -5.974 -5.138 -0.144 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 14 27 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 2.890 -3.498 -2.692 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.988 -3.911 -3.624 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.777 -4.371 -1.652 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.118 -3.728 -3.236 0.00 0.00 -0.166 F ENDBRANCH 5 30 BRANCH 7 34 ATOM 34 C LIG 1 4.648 1.292 -2.350 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.648 1.446 -1.286 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 6.415 0.227 -1.010 0.00 0.00 +0.088 C ATOM 37 C LIG 1 7.606 0.504 -0.075 0.00 0.00 +0.000 C ATOM 38 C LIG 1 8.694 1.325 -0.775 0.00 0.00 +0.009 C ATOM 39 C LIG 1 7.123 1.187 1.212 0.00 0.00 +0.006 C ATOM 40 C LIG 1 6.236 2.394 0.917 0.00 0.00 +0.016 C ATOM 41 C LIG 1 5.111 2.039 -0.058 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 7 34 TORSDOF 8