REMARK Name = LIG001389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.607 1.738 -2.610 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -3.250 0.820 -3.606 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -1.955 0.252 -3.650 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.985 0.647 -2.705 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.355 1.605 -1.744 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -2.642 2.152 -1.697 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -4.815 2.031 2.053 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -4.831 1.953 0.647 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -5.591 2.840 -0.119 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.447 3.752 0.539 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -7.359 4.546 -0.198 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -7.995 5.169 0.281 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -7.549 4.459 -1.572 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -6.641 3.554 -2.252 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -6.616 3.237 -3.573 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -5.623 2.374 -3.754 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -4.920 2.276 -2.592 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -8.417 5.123 -2.132 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -6.445 3.845 1.929 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.661 2.851 -1.575 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -5.622 2.998 2.677 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -2.334 -0.510 4.350 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -2.254 0.820 4.552 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -3.071 1.597 3.799 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -3.972 1.122 2.844 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.012 -0.267 2.669 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -3.184 -1.094 3.428 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -0.761 -0.707 6.069 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -1.527 -1.369 5.068 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 0.305 0.117 -2.726 0.00 0.00 -0.326 N ATOM 31 C LIG 1 0.968 -0.195 -1.447 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.311 -0.904 -1.700 0.00 0.00 +0.127 C ATOM 33 N LIG 1 3.224 -0.095 -2.523 0.00 0.00 -0.295 N ATOM 34 C LIG 1 4.601 -0.138 -2.464 0.00 0.00 +0.240 C ATOM 35 O LIG 1 5.331 0.713 -2.966 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 2.598 0.966 -3.323 0.00 0.00 +0.127 C ATOM 37 C LIG 1 1.189 0.595 -3.820 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 5.234 -1.248 -1.717 0.00 0.00 +0.071 C ATOM 39 C LIG 1 5.023 -2.520 -2.082 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 5.690 -3.696 -1.470 0.00 0.00 +0.186 C ATOM 41 O LIG 1 5.737 -4.755 -2.088 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 6.288 -3.611 -0.120 0.00 0.00 +0.022 A ATOM 43 C LIG 1 7.568 -4.136 0.075 0.00 0.00 +0.015 A ATOM 44 C LIG 1 8.150 -4.085 1.343 0.00 0.00 +0.046 A ATOM 45 C LIG 1 7.456 -3.538 2.426 0.00 0.00 +0.127 A ATOM 46 C LIG 1 6.170 -3.026 2.230 0.00 0.00 +0.046 A ATOM 47 C LIG 1 5.583 -3.070 0.960 0.00 0.00 +0.015 A BRANCH 45 48 ATOM 48 O LIG 1 8.146 -3.544 3.606 0.00 0.00 -0.434 OA BRANCH 48 49 ATOM 49 C LIG 1 7.391 -3.328 4.787 0.00 0.00 +0.541 C ATOM 50 F LIG 1 7.019 -2.025 4.849 0.00 0.00 -0.166 F ATOM 51 F LIG 1 8.217 -3.545 5.841 0.00 0.00 -0.166 F ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 52 ATOM 52 C LIG 1 -1.659 -0.784 -4.712 0.00 0.00 +0.419 C ATOM 53 F LIG 1 -1.037 -1.903 -4.243 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -2.787 -1.246 -5.332 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -0.874 -0.300 -5.717 0.00 0.00 -0.166 F ENDBRANCH 3 52 TORSDOF 10