REMARK Name = BDB042214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.541 0.149 -0.440 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.207 -0.563 -0.709 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.972 0.037 0.063 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.275 -0.767 -0.070 0.00 0.00 +0.001 C BRANCH 4 5 ATOM 5 C LIG 1 2.758 -0.888 -1.518 0.00 0.00 +0.015 C BRANCH 5 6 ATOM 6 C LIG 1 4.157 -1.510 -1.672 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 N LIG 1 5.224 -0.506 -1.767 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 5.532 0.145 -0.478 0.00 0.00 +0.103 C ATOM 9 C LIG 1 6.994 0.676 -0.394 0.00 0.00 +0.068 C ATOM 10 C LIG 1 7.137 1.643 0.789 0.00 0.00 +0.025 C ATOM 11 N LIG 1 8.012 -0.418 -0.465 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 7.547 -1.471 -1.412 0.00 0.00 +0.100 C ATOM 13 C LIG 1 6.445 -1.031 -2.401 0.00 0.00 +0.100 C BRANCH 11 14 ATOM 14 C LIG 1 8.348 -1.032 0.843 0.00 0.00 +0.105 C BRANCH 14 15 ATOM 15 C LIG 1 9.687 -1.861 0.989 0.00 0.00 +0.085 C ATOM 16 N LIG 1 10.080 -2.656 -0.205 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 10.619 -4.013 0.018 0.00 0.00 +0.103 C ATOM 18 C LIG 1 10.342 -4.667 1.393 0.00 0.00 +0.065 C ATOM 19 C LIG 1 11.229 -5.895 1.603 0.00 0.00 +0.025 C ATOM 20 N LIG 1 10.580 -3.710 2.488 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 11.505 -3.288 2.324 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 9.585 -2.642 2.337 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 10.982 -1.873 -1.102 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 12.399 -1.594 -0.524 0.00 0.00 +0.234 C ATOM 25 N LIG 1 13.255 -0.899 -1.375 0.00 0.00 -0.268 N ATOM 26 C LIG 1 14.585 -0.620 -1.151 0.00 0.00 +0.057 A ATOM 27 C LIG 1 15.123 0.069 -2.163 0.00 0.00 +0.048 A ATOM 28 N LIG 1 16.442 0.426 -2.169 0.00 0.00 -0.324 N ATOM 29 H LIG 1 16.846 0.931 -2.948 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 17.309 0.096 -1.148 0.00 0.00 +0.253 A ATOM 31 C LIG 1 16.706 -0.641 0.017 0.00 0.00 +0.023 A ATOM 32 O LIG 1 18.501 0.375 -1.205 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 14.141 0.361 -3.259 0.00 0.00 +0.023 C ATOM 34 C LIG 1 13.925 1.869 -3.437 0.00 0.00 +0.019 C ATOM 35 C LIG 1 14.562 -0.284 -4.584 0.00 0.00 +0.019 C ATOM 36 C LIG 1 15.402 -0.987 -0.026 0.00 0.00 +0.034 A ATOM 37 C LIG 1 12.869 -0.324 -2.685 0.00 0.00 +0.126 C ATOM 38 O LIG 1 12.734 -1.981 0.598 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 17.617 -0.997 1.156 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 17.843 0.150 2.118 0.00 0.00 -0.043 A ATOM 41 C LIG 1 16.897 0.440 3.115 0.00 0.00 +0.007 A ATOM 42 C LIG 1 17.100 1.508 3.991 0.00 0.00 +0.038 A ATOM 43 C LIG 1 18.244 2.288 3.869 0.00 0.00 +0.123 A ATOM 44 F LIG 1 18.432 3.318 4.706 0.00 0.00 -0.205 F ATOM 45 C LIG 1 19.189 2.021 2.886 0.00 0.00 +0.038 A ATOM 46 C LIG 1 18.987 0.956 2.008 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.524 1.628 -0.832 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 -2.901 2.299 -0.791 0.00 0.00 +0.001 C BRANCH 48 49 ATOM 49 C LIG 1 -3.576 2.222 0.581 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C LIG 1 -4.716 3.241 0.740 0.00 0.00 +0.084 C BRANCH 50 55 ATOM 51 N LIG 1 -8.736 2.961 0.333 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -7.929 4.162 0.664 0.00 0.00 +0.068 C ATOM 53 C LIG 1 -8.649 5.521 0.680 0.00 0.00 +0.025 C ATOM 54 C LIG 1 -6.666 4.306 -0.247 0.00 0.00 +0.103 C ATOM 55 N LIG 1 -5.767 3.134 -0.281 0.00 0.00 -0.300 NA ATOM 56 C LIG 1 -6.535 1.877 -0.147 0.00 0.00 +0.100 C ATOM 57 C LIG 1 -8.024 2.015 -0.537 0.00 0.00 +0.100 C BRANCH 51 58 ATOM 58 C LIG 1 -10.142 3.134 -0.037 0.00 0.00 +0.105 C BRANCH 58 64 ATOM 59 C LIG 1 -12.963 4.441 3.696 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -13.198 3.076 3.041 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -13.650 3.255 1.646 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -14.064 2.371 1.347 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -12.531 3.578 0.737 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -11.112 3.120 1.190 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -11.142 1.874 2.002 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -11.970 2.117 3.211 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -11.597 0.681 1.256 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -11.275 -0.646 1.959 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.766 -1.825 1.401 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.509 -2.113 0.278 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -12.798 -3.421 0.217 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -13.558 -3.955 -0.784 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -13.771 -4.945 -0.806 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.093 -3.199 -1.800 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -13.787 -1.730 -1.755 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -14.769 -3.702 -2.691 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -12.226 -4.209 1.357 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -13.324 -4.830 2.227 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -11.252 -5.287 0.876 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.999 -1.251 -0.768 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -11.484 -3.086 2.119 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -10.611 -0.691 3.002 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -14.349 -0.876 -2.859 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -15.712 -0.311 -2.516 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -16.869 -1.066 -2.761 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -18.125 -0.562 -2.419 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -18.224 0.692 -1.831 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -19.431 1.171 -1.496 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -17.092 1.456 -1.578 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -15.834 0.955 -1.918 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 51 58 ENDBRANCH 50 55 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 23