REMARK Name = LIG001019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.412 3.090 -1.331 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -2.423 3.209 -2.314 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -1.115 2.707 -2.108 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.774 2.121 -0.870 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.779 2.047 0.114 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -3.075 2.528 -0.103 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -6.463 -0.085 0.645 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -5.874 0.935 -0.127 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -6.469 2.194 -0.238 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -7.739 2.405 0.345 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -8.451 3.606 0.107 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -9.376 3.735 0.496 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -8.029 4.617 -0.749 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -6.706 4.418 -1.312 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -6.050 5.213 -2.199 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -4.868 4.654 -2.432 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -4.711 3.605 -1.576 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -8.740 5.592 -0.971 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -8.334 1.412 1.119 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.936 3.312 -1.005 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -7.691 0.181 1.276 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -4.644 -3.888 0.998 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -5.938 -3.828 0.624 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -6.483 -2.591 0.523 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -5.808 -1.395 0.779 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.467 -1.513 1.166 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -3.876 -2.771 1.278 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -4.851 -6.207 0.774 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -4.014 -5.109 1.123 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 0.508 1.635 -0.613 0.00 0.00 -0.326 N ATOM 31 C LIG 1 1.600 2.643 -0.544 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.610 2.341 0.581 0.00 0.00 +0.127 C ATOM 33 N LIG 1 3.122 0.966 0.511 0.00 0.00 -0.295 N ATOM 34 C LIG 1 4.484 0.756 0.623 0.00 0.00 +0.240 C ATOM 35 O LIG 1 5.282 1.663 0.849 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 2.124 -0.066 0.186 0.00 0.00 +0.127 C ATOM 37 C LIG 1 0.674 0.451 0.250 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 4.976 -0.635 0.457 0.00 0.00 +0.071 C ATOM 39 C LIG 1 6.298 -0.858 0.391 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 6.785 -2.250 0.232 0.00 0.00 +0.186 C ATOM 41 O LIG 1 6.009 -3.178 0.021 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 8.251 -2.505 0.305 0.00 0.00 +0.022 A ATOM 43 C LIG 1 9.131 -1.679 1.015 0.00 0.00 +0.012 A ATOM 44 C LIG 1 10.500 -1.977 1.052 0.00 0.00 +0.013 A ATOM 45 C LIG 1 11.009 -3.103 0.384 0.00 0.00 +0.055 A ATOM 46 C LIG 1 10.118 -3.940 -0.304 0.00 0.00 +0.013 A ATOM 47 C LIG 1 8.752 -3.644 -0.342 0.00 0.00 +0.012 A BRANCH 45 48 ATOM 48 C LIG 1 12.482 -3.437 0.445 0.00 0.00 +0.417 C ATOM 49 F LIG 1 12.936 -4.049 -0.683 0.00 0.00 -0.166 F ATOM 50 F LIG 1 13.272 -2.340 0.616 0.00 0.00 -0.166 F ATOM 51 F LIG 1 12.778 -4.277 1.476 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 52 ATOM 52 C LIG 1 -0.131 2.810 -3.254 0.00 0.00 +0.419 C ATOM 53 F LIG 1 -0.737 3.064 -4.453 0.00 0.00 -0.166 F ATOM 54 F LIG 1 0.762 3.827 -3.086 0.00 0.00 -0.166 F ATOM 55 F LIG 1 0.606 1.684 -3.468 0.00 0.00 -0.166 F ENDBRANCH 3 52 TORSDOF 9