REMARK Name = BDB042313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.479 -1.341 2.076 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.096 -0.683 2.081 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.541 -0.465 0.708 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 0.870 -1.766 -0.029 0.00 0.00 +0.107 C BRANCH 4 5 ATOM 5 N LIG 1 1.634 -1.515 -1.252 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.991 -1.207 -1.279 0.00 0.00 +0.245 C ATOM 7 O LIG 1 3.525 -0.765 -2.305 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.847 -1.145 -2.420 0.00 0.00 +0.132 C BRANCH 6 9 ATOM 9 C LIG 1 3.910 -1.496 -0.059 0.00 0.00 +0.218 C ATOM 10 O LIG 1 3.361 -1.497 1.256 0.00 0.00 -0.365 OA ATOM 11 C LIG 1 4.361 -1.752 2.250 0.00 0.00 +0.176 C ATOM 12 C LIG 1 5.106 -3.074 1.990 0.00 0.00 +0.112 C ATOM 13 N LIG 1 5.691 -3.188 0.632 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 4.619 -2.843 -0.342 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 15 C LIG 1 6.870 -2.310 0.449 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.181 -2.809 1.131 0.00 0.00 +0.085 C ATOM 17 N LIG 1 9.251 -1.766 1.162 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 10.448 -2.350 1.816 0.00 0.00 +0.103 C ATOM 19 C LIG 1 10.941 -3.678 1.178 0.00 0.00 +0.065 C ATOM 20 C LIG 1 12.124 -4.238 1.966 0.00 0.00 +0.025 C ATOM 21 N LIG 1 9.879 -4.692 1.126 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 10.195 -5.511 0.611 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 8.653 -4.157 0.512 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.569 -1.184 -0.162 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 10.533 0.021 -0.054 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.392 0.214 -1.134 0.00 0.00 -0.268 N ATOM 27 C LIG 1 12.326 1.218 -1.266 0.00 0.00 +0.057 A ATOM 28 C LIG 1 12.947 1.165 -2.449 0.00 0.00 +0.048 A ATOM 29 N LIG 1 13.909 2.069 -2.797 0.00 0.00 -0.324 N ATOM 30 H LIG 1 14.364 2.030 -3.700 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 14.309 3.092 -1.964 0.00 0.00 +0.253 A ATOM 32 C LIG 1 13.634 3.150 -0.621 0.00 0.00 +0.023 A ATOM 33 O LIG 1 15.157 3.905 -2.312 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 12.456 0.046 -3.318 0.00 0.00 +0.023 C ATOM 35 C LIG 1 13.577 -0.930 -3.690 0.00 0.00 +0.019 C ATOM 36 C LIG 1 11.760 0.571 -4.578 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.674 2.249 -0.327 0.00 0.00 +0.034 A ATOM 38 C LIG 1 11.430 -0.620 -2.358 0.00 0.00 +0.126 C ATOM 39 O LIG 1 10.497 0.772 0.924 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 14.036 4.259 0.309 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 15.207 3.892 1.195 0.00 0.00 -0.043 A ATOM 42 C LIG 1 16.523 4.113 0.760 0.00 0.00 +0.007 A ATOM 43 C LIG 1 17.603 3.758 1.570 0.00 0.00 +0.038 A ATOM 44 C LIG 1 17.368 3.179 2.811 0.00 0.00 +0.123 A ATOM 45 F LIG 1 18.406 2.835 3.585 0.00 0.00 -0.205 F ATOM 46 C LIG 1 16.073 2.943 3.256 0.00 0.00 +0.038 A ATOM 47 C LIG 1 14.991 3.297 2.449 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 48 ATOM 48 C LIG 1 -2.537 -0.668 1.195 0.00 0.00 +0.019 C BRANCH 48 49 ATOM 49 C LIG 1 -2.664 0.842 1.425 0.00 0.00 +0.107 C BRANCH 49 51 ATOM 50 C LIG 1 -3.790 1.510 -0.653 0.00 0.00 +0.245 C ATOM 51 N LIG 1 -3.821 1.419 0.742 0.00 0.00 -0.302 N ATOM 52 C LIG 1 -4.894 1.897 1.607 0.00 0.00 +0.132 C ATOM 53 O LIG 1 -2.788 1.169 -1.292 0.00 0.00 -0.273 OA BRANCH 50 56 ATOM 54 N LIG 1 -7.247 1.058 -2.259 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 -6.166 0.940 -1.262 0.00 0.00 +0.125 C ATOM 56 C LIG 1 -5.058 2.010 -1.390 0.00 0.00 +0.218 C ATOM 57 O LIG 1 -4.817 2.362 -2.770 0.00 0.00 -0.365 OA ATOM 58 C LIG 1 -5.127 1.292 -3.668 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -6.624 0.899 -3.601 0.00 0.00 +0.112 C BRANCH 54 60 ATOM 60 C LIG 1 -8.008 2.333 -2.210 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 -10.064 5.023 2.513 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -9.971 4.079 1.314 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -9.795 4.883 0.095 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -10.609 5.472 -0.063 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -9.540 4.028 -1.071 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -8.353 3.042 -0.851 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -8.528 2.202 0.356 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 -8.817 3.061 1.525 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -9.491 1.095 0.212 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -9.186 -0.039 1.209 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -10.015 -1.153 1.238 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -11.117 -1.544 0.513 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -11.589 -2.717 0.959 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -12.695 -3.312 0.421 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -13.041 -4.193 0.780 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -13.415 -2.755 -0.610 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -12.897 -1.449 -1.137 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -14.411 -3.302 -1.067 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -10.791 -3.292 2.092 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -11.627 -3.445 3.366 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -10.141 -4.626 1.710 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -11.785 -0.908 -0.591 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -9.723 -2.186 2.256 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -8.225 0.026 1.988 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -13.636 -0.838 -2.294 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -14.695 0.149 -1.849 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -15.955 -0.305 -1.425 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -16.919 0.598 -0.979 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -16.628 1.956 -0.958 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -17.555 2.823 -0.527 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -15.390 2.429 -1.378 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -14.422 1.527 -1.822 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 50 56 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 21