REMARK Name = BDB044293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.829 0.207 -1.187 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.868 0.551 -2.140 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.918 0.494 -0.384 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.879 0.458 0.842 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.532 0.113 -0.639 0.00 0.00 +0.103 C BRANCH 5 6 ATOM 6 C LIG 1 0.956 1.517 -0.104 0.00 0.00 +0.148 C BRANCH 6 7 ATOM 7 O LIG 1 0.679 2.531 -1.099 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 0.856 3.385 -0.666 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.419 1.655 0.388 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 N LIG 1 3.343 1.886 -0.717 0.00 0.00 -0.303 NA ATOM 11 H LIG 1 3.006 2.665 -1.282 0.00 0.00 +0.123 HD BRANCH 10 12 ATOM 12 C LIG 1 4.770 2.046 -0.402 0.00 0.00 +0.143 C BRANCH 12 15 ATOM 13 N LIG 1 6.740 0.600 -0.581 0.00 0.00 -0.302 N ATOM 14 H LIG 1 7.203 1.488 -0.742 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 5.447 0.682 -0.089 0.00 0.00 +0.231 C ATOM 16 O LIG 1 4.920 -0.226 0.549 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 7.643 -0.473 -0.155 0.00 0.00 +0.162 C BRANCH 17 18 ATOM 18 C LIG 1 8.419 0.075 1.063 0.00 0.00 +0.234 C ATOM 19 N LIG 1 8.948 -0.881 1.899 0.00 0.00 -0.308 N ATOM 20 H LIG 1 8.935 -1.853 1.619 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 8.586 1.284 1.241 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 9.929 -0.524 2.904 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C LIG 1 11.313 -0.450 2.297 0.00 0.00 +0.058 A ATOM 24 N LIG 1 11.936 -1.630 2.041 0.00 0.00 -0.258 NA ATOM 25 C LIG 1 13.146 -1.573 1.441 0.00 0.00 +0.111 A ATOM 26 C LIG 1 13.763 -0.394 1.060 0.00 0.00 +0.020 A ATOM 27 C LIG 1 13.106 0.804 1.316 0.00 0.00 +0.003 A ATOM 28 C LIG 1 11.861 0.779 1.938 0.00 0.00 +0.025 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 29 ATOM 29 C LIG 1 8.561 -0.900 -1.333 0.00 0.00 +0.015 C ATOM 30 C LIG 1 9.557 0.199 -1.735 0.00 0.00 +0.010 C BRANCH 29 32 ATOM 31 C LIG 1 9.920 -2.857 -2.288 0.00 0.00 +0.004 C ATOM 32 C LIG 1 9.285 -2.235 -1.049 0.00 0.00 +0.002 C ENDBRANCH 29 32 ENDBRANCH 17 29 ENDBRANCH 13 17 ENDBRANCH 12 15 BRANCH 12 33 ATOM 33 C LIG 1 5.236 3.147 0.589 0.00 0.00 +0.009 C ATOM 34 C LIG 1 5.032 2.826 2.072 0.00 0.00 +0.009 C ATOM 35 C LIG 1 4.639 4.514 0.240 0.00 0.00 +0.009 C ENDBRANCH 12 33 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 36 ATOM 36 C LIG 1 1.497 -0.467 -1.695 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 1.190 -1.874 -2.256 0.00 0.00 -0.015 C ATOM 38 C LIG 1 0.944 -2.910 -1.160 0.00 0.00 +0.007 C ATOM 39 C LIG 1 0.055 -1.889 -3.279 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 5 36 ENDBRANCH 1 5 BRANCH 3 40 ATOM 40 C LIG 1 -3.198 0.826 -1.175 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 N LIG 1 -3.867 -0.378 -1.685 0.00 0.00 -0.301 N ATOM 42 H LIG 1 -4.221 -0.287 -2.632 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -4.680 -1.244 -1.002 0.00 0.00 +0.243 C ATOM 44 O LIG 1 -5.614 -1.744 -1.635 0.00 0.00 -0.273 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.437 -1.562 0.495 0.00 0.00 +0.208 C BRANCH 45 46 ATOM 46 O LIG 1 -5.624 -1.928 1.216 0.00 0.00 -0.365 OA BRANCH 46 47 ATOM 47 C LIG 1 -6.544 -0.835 1.314 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 C LIG 1 -7.891 -1.287 1.893 0.00 0.00 +0.105 C ATOM 49 N LIG 1 -8.976 -0.336 1.644 0.00 0.00 -0.262 N ATOM 50 C LIG 1 -8.899 0.997 1.960 0.00 0.00 +0.404 C ATOM 51 O LIG 1 -7.961 1.497 2.563 0.00 0.00 -0.226 OA ATOM 52 C LIG 1 -10.111 -0.973 1.005 0.00 0.00 +0.111 C ATOM 53 C LIG 1 -9.906 -2.454 1.288 0.00 0.00 +0.021 C ATOM 54 C LIG 1 -8.389 -2.589 1.247 0.00 0.00 +0.026 C BRANCH 50 55 ATOM 55 O LIG 1 -9.969 1.685 1.488 0.00 0.00 -0.445 OA BRANCH 55 56 ATOM 56 C LIG 1 -10.030 3.131 1.592 0.00 0.00 +0.107 C ATOM 57 C LIG 1 -10.094 3.581 3.054 0.00 0.00 +0.055 C ATOM 58 C LIG 1 -11.345 3.511 0.895 0.00 0.00 +0.055 C ATOM 59 C LIG 1 -8.870 3.794 0.837 0.00 0.00 +0.055 C ENDBRANCH 55 56 ENDBRANCH 50 55 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 BRANCH 45 60 ATOM 60 C LIG 1 -3.382 -2.675 0.644 0.00 0.00 +0.076 C BRANCH 60 61 ATOM 61 C LIG 1 -3.654 -3.943 -0.138 0.00 0.00 -0.044 A ATOM 62 C LIG 1 -2.849 -4.290 -1.230 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -3.097 -5.456 -1.955 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -4.157 -6.287 -1.599 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -4.968 -5.951 -0.518 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -4.717 -4.787 0.211 0.00 0.00 +0.004 A ENDBRANCH 60 61 ENDBRANCH 45 60 ENDBRANCH 43 45 ENDBRANCH 40 41 BRANCH 40 67 ATOM 67 C LIG 1 -4.110 1.798 -0.398 0.00 0.00 +0.086 C BRANCH 67 68 ATOM 68 C LIG 1 -5.145 2.433 -1.270 0.00 0.00 +0.038 A ATOM 69 N LIG 1 -5.079 3.746 -1.677 0.00 0.00 -0.348 N ATOM 70 H LIG 1 -4.359 4.418 -1.442 0.00 0.00 +0.166 HD ATOM 71 C LIG 1 -6.167 3.989 -2.462 0.00 0.00 +0.196 A ATOM 72 N LIG 1 -6.927 2.927 -2.574 0.00 0.00 -0.244 NA ATOM 73 C LIG 1 -6.315 1.958 -1.824 0.00 0.00 +0.133 A ENDBRANCH 67 68 ENDBRANCH 40 67 ENDBRANCH 3 40 TORSDOF 28