REMARK Name = LIG001134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.450 0.204 0.898 0.00 0.00 +0.167 C ATOM 2 N LIG 1 -2.880 0.356 -0.442 0.00 0.00 -0.233 N ATOM 3 C LIG 1 -2.109 1.495 -0.782 0.00 0.00 +0.269 C ATOM 4 O LIG 1 -1.851 1.371 -2.164 0.00 0.00 -0.298 OA ATOM 5 C LIG 1 -1.839 -0.030 -2.501 0.00 0.00 +0.220 C ATOM 6 C LIG 1 -2.927 2.753 -0.453 0.00 0.00 +0.156 C ATOM 7 N LIG 1 -3.503 2.717 0.892 0.00 0.00 -0.290 N ATOM 8 C LIG 1 -3.578 4.038 1.482 0.00 0.00 +0.108 C ATOM 9 C LIG 1 -3.104 4.974 0.373 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -2.188 4.088 -0.476 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -2.725 -0.625 -1.386 0.00 0.00 +0.271 C ATOM 12 O LIG 1 -3.108 -1.781 -1.289 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -3.856 1.562 1.559 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -4.406 1.603 2.660 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 15 ATOM 15 N LIG 1 -0.515 -0.602 -2.314 0.00 0.00 -0.279 N ATOM 16 H LIG 1 -0.496 -1.569 -2.015 0.00 0.00 +0.152 HD ATOM 17 C LIG 1 0.681 0.055 -2.497 0.00 0.00 +0.224 C ATOM 18 O LIG 1 0.765 1.215 -2.886 0.00 0.00 -0.275 OA BRANCH 17 19 ATOM 19 C LIG 1 1.895 -0.787 -2.080 0.00 0.00 +0.112 C ATOM 20 C LIG 1 3.199 -0.165 -2.620 0.00 0.00 +0.101 C ATOM 21 N LIG 1 4.424 -0.733 -2.016 0.00 0.00 -0.297 NA ATOM 22 C LIG 1 4.590 -2.141 -2.371 0.00 0.00 +0.105 C ATOM 23 C LIG 1 4.428 -0.466 -0.545 0.00 0.00 +0.091 C ATOM 24 C LIG 1 3.045 -0.684 0.144 0.00 0.00 -0.025 C ATOM 25 C LIG 1 3.010 -0.621 1.626 0.00 0.00 -0.011 A ATOM 26 C LIG 1 4.261 -0.750 2.245 0.00 0.00 +0.011 A ATOM 27 C LIG 1 4.405 -0.671 3.622 0.00 0.00 +0.048 A ATOM 28 N LIG 1 5.750 -0.830 3.877 0.00 0.00 -0.349 N ATOM 29 H LIG 1 6.173 -0.823 4.794 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 6.433 -1.017 2.703 0.00 0.00 +0.087 A ATOM 31 BR LIG 1 8.303 -1.306 2.576 0.00 0.00 -0.031 Br ATOM 32 C LIG 1 3.310 -0.467 4.464 0.00 0.00 +0.026 A ATOM 33 C LIG 1 2.056 -0.334 3.851 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.534 -0.969 1.668 0.00 0.00 -0.006 A ATOM 35 C LIG 1 1.903 -0.404 2.459 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.647 -1.138 0.192 0.00 0.00 +0.062 C ATOM 37 C LIG 1 1.918 -0.876 -0.569 0.00 0.00 -0.007 C ENDBRANCH 17 19 ENDBRANCH 5 15 BRANCH 5 38 ATOM 38 C LIG 1 -2.422 -0.235 -3.916 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -1.756 0.668 -4.963 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -2.365 -1.689 -4.397 0.00 0.00 +0.012 C ENDBRANCH 5 38 BRANCH 3 41 ATOM 41 O LIG 1 -0.894 1.426 -0.073 0.00 0.00 -0.348 OA ATOM 42 H LIG 1 -0.278 1.946 -0.623 0.00 0.00 +0.214 HD ENDBRANCH 3 41 BRANCH 1 43 ATOM 43 C LIG 1 -2.455 -0.537 1.819 0.00 0.00 +0.035 C BRANCH 43 45 ATOM 44 C LIG 1 -2.053 -1.827 3.936 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -3.114 -1.390 2.922 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -3.810 -2.627 2.348 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 6