REMARK Name = BDB037827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.786 0.107 -1.897 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.102 -1.171 -1.403 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -2.382 -1.680 -1.323 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.247 -3.057 -1.008 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.951 -3.366 -0.847 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.594 -0.863 -1.575 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.259 0.296 -2.532 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.288 -2.181 -0.890 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.852 0.922 -2.328 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.680 2.113 -2.619 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.325 -4.053 -0.877 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.192 -5.060 0.071 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -2.158 -5.173 1.108 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -2.894 -5.892 2.248 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -3.869 -6.807 1.514 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.300 -5.965 0.323 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -4.348 -3.963 -1.558 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -0.991 -5.976 0.666 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -0.084 -6.634 0.359 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -4.094 -0.484 -0.179 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -3.443 0.456 0.642 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.937 0.755 1.914 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.085 0.123 2.372 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.551 0.408 3.594 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -5.751 -0.804 1.582 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -5.261 -1.105 0.311 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 0.988 -2.130 -0.274 0.00 0.00 +0.071 A ATOM 28 C LIG 1 1.372 -1.013 0.469 0.00 0.00 +0.073 A ATOM 29 C LIG 1 2.634 -0.966 1.063 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.484 -2.066 0.984 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.078 -3.210 0.293 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.828 -3.249 -0.327 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 2.910 0.189 1.742 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 4.282 0.602 1.716 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 4.306 2.124 1.936 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 5.610 2.789 1.931 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 6.271 2.800 0.619 0.00 0.00 +0.100 C ATOM 38 C LIG 1 7.754 3.221 0.718 0.00 0.00 +0.100 C ATOM 39 N LIG 1 8.587 2.335 1.562 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 7.758 1.602 2.547 0.00 0.00 +0.100 C ATOM 41 C LIG 1 6.510 2.384 3.020 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 9.317 1.368 0.718 0.00 0.00 +0.108 C ATOM 43 C LIG 1 10.536 2.035 0.054 0.00 0.00 +0.181 C ATOM 44 O LIG 1 11.402 0.964 0.528 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 10.394 0.614 1.520 0.00 0.00 +0.181 C ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 46 ATOM 46 N LIG 1 -4.257 1.375 -2.516 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -3.970 2.237 -2.068 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -5.570 1.157 -2.856 0.00 0.00 +0.245 C ATOM 49 O LIG 1 -5.967 0.085 -3.298 0.00 0.00 -0.270 OA BRANCH 48 50 ATOM 50 C LIG 1 -6.528 2.268 -2.588 0.00 0.00 +0.037 A ATOM 51 C LIG 1 -6.134 3.611 -2.521 0.00 0.00 +0.025 A ATOM 52 C LIG 1 -7.068 4.617 -2.203 0.00 0.00 +0.056 A ATOM 53 C LIG 1 -8.408 4.258 -1.986 0.00 0.00 +0.012 A ATOM 54 C LIG 1 -8.809 2.924 -2.081 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -7.873 1.934 -2.382 0.00 0.00 +0.013 A BRANCH 52 56 ATOM 56 C LIG 1 -6.636 6.062 -2.132 0.00 0.00 +0.417 C ATOM 57 F LIG 1 -5.389 6.212 -1.602 0.00 0.00 -0.166 F ATOM 58 F LIG 1 -7.457 6.833 -1.366 0.00 0.00 -0.166 F ATOM 59 F LIG 1 -6.596 6.653 -3.356 0.00 0.00 -0.166 F ENDBRANCH 52 56 ENDBRANCH 48 50 ENDBRANCH 7 46 BRANCH 1 61 ATOM 60 C LIG 1 0.976 1.821 -1.356 0.00 0.00 +0.025 C ATOM 61 C LIG 1 0.565 0.604 -2.180 0.00 0.00 +0.112 C ENDBRANCH 1 61 TORSDOF 13