REMARK Name = LIG001670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.201 -1.349 -0.985 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.981 -0.205 -1.238 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.016 -0.263 -2.196 0.00 0.00 +0.042 A ATOM 4 C LIG 1 2.291 -1.448 -2.888 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.481 -2.567 -2.669 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.458 -2.518 -1.719 0.00 0.00 +0.026 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.324 -1.517 -3.859 0.00 0.00 -0.211 N ATOM 8 C LIG 1 4.475 -0.768 -4.031 0.00 0.00 +0.109 A ATOM 9 C LIG 1 4.815 -1.006 -5.352 0.00 0.00 +0.178 A ATOM 10 C LIG 1 5.879 -0.279 -6.020 0.00 0.00 +0.279 A ATOM 11 N LIG 1 6.529 0.655 -5.223 0.00 0.00 -0.320 N ATOM 12 H LIG 1 7.277 1.159 -5.680 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 6.289 0.839 -3.840 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.106 1.715 -3.128 0.00 0.00 +0.027 A ATOM 15 C LIG 1 6.953 1.831 -1.745 0.00 0.00 +0.010 A ATOM 16 C LIG 1 6.003 1.061 -1.053 0.00 0.00 -0.016 A ATOM 17 C LIG 1 5.183 0.184 -1.788 0.00 0.00 +0.020 A ATOM 18 O LIG 1 6.197 -0.436 -7.194 0.00 0.00 -0.265 OA ATOM 19 N LIG 1 4.044 -2.001 -5.863 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 5.276 0.103 -3.180 0.00 0.00 +0.027 A ATOM 21 N LIG 1 3.200 -2.377 -4.910 0.00 0.00 -0.059 NA BRANCH 16 22 ATOM 22 C LIG 1 5.871 1.160 0.406 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.943 0.907 1.264 0.00 0.00 +0.123 A ATOM 24 N LIG 1 6.886 0.975 2.616 0.00 0.00 -0.221 NA ATOM 25 C LIG 1 5.697 1.314 3.153 0.00 0.00 +0.214 A ATOM 26 C LIG 1 4.567 1.588 2.401 0.00 0.00 +0.068 A ATOM 27 C LIG 1 4.659 1.510 1.012 0.00 0.00 +0.015 A BRANCH 25 28 ATOM 28 O LIG 1 5.554 1.400 4.524 0.00 0.00 -0.480 OA ATOM 29 C LIG 1 6.758 1.117 5.229 0.00 0.00 +0.279 C ENDBRANCH 25 28 ENDBRANCH 16 22 ENDBRANCH 4 7 BRANCH 1 34 ATOM 30 C LIG 1 -4.006 -2.231 2.645 0.00 0.00 +0.240 C ATOM 31 N LIG 1 -3.011 -1.904 1.739 0.00 0.00 -0.295 N ATOM 32 C LIG 1 -1.627 -1.909 2.233 0.00 0.00 +0.127 C ATOM 33 C LIG 1 -0.597 -2.201 1.129 0.00 0.00 +0.124 C ATOM 34 N LIG 1 -0.814 -1.285 -0.017 0.00 0.00 -0.326 N ATOM 35 C LIG 1 -2.176 -1.435 -0.582 0.00 0.00 +0.124 C ATOM 36 C LIG 1 -3.232 -1.137 0.500 0.00 0.00 +0.127 C ATOM 37 O LIG 1 -3.798 -2.760 3.733 0.00 0.00 -0.271 OA BRANCH 30 39 ATOM 38 C LIG 1 -5.879 -0.701 2.386 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -5.402 -1.948 2.251 0.00 0.00 +0.068 C BRANCH 38 43 ATOM 40 C LIG 1 -9.874 0.538 1.452 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -8.784 1.356 1.157 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -7.484 0.935 1.462 0.00 0.00 +0.011 A ATOM 43 C LIG 1 -7.254 -0.314 2.052 0.00 0.00 -0.025 A ATOM 44 C LIG 1 -8.352 -1.128 2.353 0.00 0.00 +0.011 A ATOM 45 C LIG 1 -9.650 -0.704 2.050 0.00 0.00 +0.046 A BRANCH 40 47 ATOM 46 C LIG 1 -11.470 2.078 0.596 0.00 0.00 +0.277 C ATOM 47 O LIG 1 -11.189 0.828 1.214 0.00 0.00 -0.495 OA ENDBRANCH 40 47 ENDBRANCH 38 43 ENDBRANCH 30 39 ENDBRANCH 1 34 BRANCH 2 48 ATOM 48 C LIG 1 0.720 1.083 -0.492 0.00 0.00 +0.419 C ATOM 49 F LIG 1 0.936 0.984 0.852 0.00 0.00 -0.166 F ATOM 50 F LIG 1 1.545 2.098 -0.899 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.543 1.571 -0.652 0.00 0.00 -0.166 F ENDBRANCH 2 48 TORSDOF 8