REMARK Name = LIG001414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.973 -2.822 1.723 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -3.762 -1.452 1.921 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -2.526 -0.851 1.602 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.477 -1.645 1.106 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.688 -3.025 0.951 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -2.916 -3.613 1.265 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -7.369 0.301 0.306 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -6.666 -0.859 0.681 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -7.145 -1.695 1.692 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -8.414 -1.431 2.257 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -9.011 -2.357 3.147 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -9.938 -2.183 3.514 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -8.474 -3.597 3.474 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -7.149 -3.842 2.935 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -6.388 -4.962 3.065 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -5.247 -4.741 2.422 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -5.213 -3.432 2.045 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -9.094 -4.387 4.179 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -9.121 -0.286 1.900 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.487 -2.906 2.162 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -8.591 0.582 0.942 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -5.848 2.919 -2.638 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -6.066 3.404 -1.398 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -6.550 2.531 -0.482 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -6.840 1.189 -0.735 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.595 0.734 -2.037 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -6.096 1.607 -3.002 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -5.096 5.068 -3.174 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -5.372 3.749 -3.633 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 -0.247 -1.055 0.793 0.00 0.00 -0.326 N ATOM 31 C LIG 1 0.840 -1.405 1.734 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.171 -0.770 1.291 0.00 0.00 +0.127 C ATOM 33 N LIG 1 2.542 -1.109 -0.093 0.00 0.00 -0.295 N ATOM 34 C LIG 1 3.793 -0.935 -0.653 0.00 0.00 +0.240 C ATOM 35 O LIG 1 4.088 -1.362 -1.768 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 1.488 -1.721 -0.906 0.00 0.00 +0.127 C ATOM 37 C LIG 1 0.111 -1.087 -0.649 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 4.793 -0.180 0.143 0.00 0.00 +0.071 C ATOM 39 C LIG 1 6.054 -0.095 -0.305 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 7.043 0.690 0.474 0.00 0.00 +0.186 C ATOM 41 O LIG 1 6.826 1.008 1.639 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 8.325 1.070 -0.180 0.00 0.00 +0.025 A ATOM 43 C LIG 1 8.463 1.173 -1.567 0.00 0.00 +0.061 A ATOM 44 C LIG 1 9.689 1.566 -2.115 0.00 0.00 +0.162 A ATOM 45 C LIG 1 10.799 1.835 -1.297 0.00 0.00 +0.162 A ATOM 46 C LIG 1 10.649 1.745 0.088 0.00 0.00 +0.050 A ATOM 47 C LIG 1 9.419 1.372 0.642 0.00 0.00 +0.015 A BRANCH 44 48 ATOM 48 O LIG 1 9.842 1.627 -3.479 0.00 0.00 -0.491 OA ATOM 49 C LIG 1 9.042 2.659 -4.052 0.00 0.00 +0.277 C ENDBRANCH 44 48 BRANCH 45 50 ATOM 50 O LIG 1 11.951 2.195 -1.942 0.00 0.00 -0.491 OA ATOM 51 C LIG 1 13.115 2.375 -1.148 0.00 0.00 +0.277 C ENDBRANCH 45 50 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 52 ATOM 52 C LIG 1 -2.338 0.635 1.814 0.00 0.00 +0.419 C ATOM 53 F LIG 1 -1.404 0.933 2.761 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -3.485 1.249 2.240 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -1.981 1.311 0.685 0.00 0.00 -0.166 F ENDBRANCH 3 52 TORSDOF 10