REMARK Name = LIG001645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.087 2.042 -1.474 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.350 2.473 -1.029 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -3.449 2.451 -1.915 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -3.307 1.984 -3.226 0.00 0.00 +0.068 A ATOM 5 C LIG 1 -2.042 1.595 -3.677 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.951 1.613 -2.804 0.00 0.00 +0.026 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.404 1.958 -4.126 0.00 0.00 -0.211 N ATOM 8 C LIG 1 -5.769 1.901 -3.907 0.00 0.00 +0.109 A ATOM 9 C LIG 1 -6.303 2.345 -5.104 0.00 0.00 +0.178 A ATOM 10 C LIG 1 -7.720 2.616 -5.266 0.00 0.00 +0.279 A ATOM 11 N LIG 1 -8.486 2.380 -4.131 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -9.476 2.559 -4.239 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -7.994 1.812 -2.932 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -8.896 1.501 -1.916 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -8.444 0.844 -0.769 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -7.098 0.468 -0.631 0.00 0.00 -0.016 A ATOM 17 C LIG 1 -6.199 0.794 -1.665 0.00 0.00 +0.020 A ATOM 18 O LIG 1 -8.233 3.034 -6.298 0.00 0.00 -0.265 OA ATOM 19 N LIG 1 -5.327 2.445 -6.044 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 -6.619 1.511 -2.788 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -4.180 2.112 -5.462 0.00 0.00 -0.059 NA BRANCH 16 22 ATOM 22 C LIG 1 -6.634 -0.255 0.559 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.187 -1.477 0.944 0.00 0.00 +0.123 A ATOM 24 N LIG 1 -6.803 -2.195 2.028 0.00 0.00 -0.221 NA ATOM 25 C LIG 1 -5.811 -1.672 2.777 0.00 0.00 +0.214 A ATOM 26 C LIG 1 -5.188 -0.469 2.491 0.00 0.00 +0.068 A ATOM 27 C LIG 1 -5.608 0.245 1.370 0.00 0.00 +0.015 A BRANCH 25 28 ATOM 28 O LIG 1 -5.364 -2.340 3.898 0.00 0.00 -0.480 OA ATOM 29 C LIG 1 -6.060 -3.559 4.136 0.00 0.00 +0.279 C ENDBRANCH 25 28 ENDBRANCH 16 22 ENDBRANCH 4 7 BRANCH 1 34 ATOM 30 C LIG 1 4.085 0.965 0.310 0.00 0.00 +0.240 C ATOM 31 N LIG 1 2.784 1.239 -0.064 0.00 0.00 -0.295 N ATOM 32 C LIG 1 1.761 0.238 -0.411 0.00 0.00 +0.127 C ATOM 33 C LIG 1 0.331 0.685 -0.053 0.00 0.00 +0.124 C ATOM 34 N LIG 1 -0.008 2.026 -0.587 0.00 0.00 -0.326 N ATOM 35 C LIG 1 1.139 2.884 -0.961 0.00 0.00 +0.124 C ATOM 36 C LIG 1 2.331 2.635 -0.023 0.00 0.00 +0.127 C ATOM 37 O LIG 1 4.848 1.819 0.757 0.00 0.00 -0.271 OA BRANCH 30 39 ATOM 38 C LIG 1 5.608 -0.855 0.844 0.00 0.00 +0.056 C ATOM 39 C LIG 1 4.554 -0.429 0.133 0.00 0.00 +0.071 C BRANCH 38 40 ATOM 40 C LIG 1 6.080 -2.251 0.661 0.00 0.00 +0.186 C ATOM 41 O LIG 1 5.428 -3.062 0.010 0.00 0.00 -0.287 OA BRANCH 40 45 ATOM 42 C LIG 1 9.703 -3.550 2.584 0.00 0.00 +0.121 A ATOM 43 C LIG 1 9.541 -2.202 2.265 0.00 0.00 +0.046 A ATOM 44 C LIG 1 8.370 -1.758 1.634 0.00 0.00 +0.015 A ATOM 45 C LIG 1 7.347 -2.662 1.325 0.00 0.00 +0.022 A ATOM 46 C LIG 1 7.523 -4.018 1.623 0.00 0.00 +0.015 A ATOM 47 C LIG 1 8.692 -4.454 2.251 0.00 0.00 +0.046 A BRANCH 42 48 ATOM 48 O LIG 1 10.787 -4.114 3.194 0.00 0.00 -0.492 OA BRANCH 48 50 ATOM 49 C LIG 1 12.878 -2.980 2.721 0.00 0.00 +0.048 C ATOM 50 C LIG 1 11.790 -3.260 3.744 0.00 0.00 +0.225 C ENDBRANCH 48 50 ENDBRANCH 42 48 ENDBRANCH 40 45 ENDBRANCH 38 40 ENDBRANCH 30 39 ENDBRANCH 1 34 BRANCH 2 51 ATOM 51 C LIG 1 -2.539 2.965 0.387 0.00 0.00 +0.419 C ATOM 52 F LIG 1 -3.821 3.384 0.625 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -2.315 2.000 1.325 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -1.753 4.026 0.718 0.00 0.00 -0.166 F ENDBRANCH 2 51 TORSDOF 10