REMARK Name = BDB038281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.904 -2.286 0.462 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.536 -2.704 0.716 0.00 0.00 +0.109 C ATOM 3 C LIG 1 0.246 -1.546 1.335 0.00 0.00 +0.038 C ATOM 4 C LIG 1 0.079 -0.218 0.562 0.00 0.00 +0.060 C ATOM 5 C LIG 1 -0.829 -0.374 -0.666 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -2.144 -1.053 -0.279 0.00 0.00 +0.109 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.344 0.476 0.237 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.275 -0.252 -0.625 0.00 0.00 +0.085 C ATOM 9 C LIG 1 3.421 0.668 -1.056 0.00 0.00 +0.024 C ATOM 10 C LIG 1 4.163 1.320 0.142 0.00 0.00 -0.010 C ATOM 11 C LIG 1 5.655 0.925 0.158 0.00 0.00 +0.112 C ATOM 12 N LIG 1 6.288 1.855 -0.777 0.00 0.00 -0.329 N ATOM 13 C LIG 1 5.425 3.002 -1.049 0.00 0.00 +0.106 C ATOM 14 C LIG 1 4.276 2.843 -0.051 0.00 0.00 +0.027 C ATOM 15 C LIG 1 3.493 0.945 1.470 0.00 0.00 +0.024 C ATOM 16 C LIG 1 1.971 1.084 1.419 0.00 0.00 +0.085 C BRANCH 12 17 ATOM 17 C LIG 1 7.598 1.765 -1.184 0.00 0.00 +0.030 A ATOM 18 C LIG 1 8.485 0.844 -0.596 0.00 0.00 +0.037 A ATOM 19 C LIG 1 9.792 0.790 -1.046 0.00 0.00 +0.051 A ATOM 20 C LIG 1 10.908 -0.041 -0.598 0.00 0.00 +0.255 C ATOM 21 N LIG 1 11.975 0.266 -1.399 0.00 0.00 -0.222 N ATOM 22 C LIG 1 11.661 1.265 -2.285 0.00 0.00 +0.254 C ATOM 23 O LIG 1 12.365 1.784 -3.128 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 10.838 -0.831 0.326 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 10.255 1.598 -2.061 0.00 0.00 +0.050 A ATOM 26 C LIG 1 9.436 2.516 -2.676 0.00 0.00 +0.015 A ATOM 27 C LIG 1 8.107 2.591 -2.224 0.00 0.00 +0.024 A BRANCH 21 28 ATOM 28 C LIG 1 13.333 -0.227 -1.230 0.00 0.00 +0.171 C ATOM 29 C LIG 1 14.020 0.552 -0.103 0.00 0.00 +0.240 C ATOM 30 O LIG 1 13.619 1.631 0.331 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 15.180 -0.013 0.384 0.00 0.00 -0.255 N ATOM 32 H LIG 1 15.649 0.505 1.115 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 15.645 -1.286 0.164 0.00 0.00 +0.219 C ATOM 34 O LIG 1 16.633 -1.708 0.760 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 14.912 -2.111 -0.869 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.441 -1.724 -0.945 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 42 ATOM 37 C LIG 1 -5.133 -3.799 0.167 0.00 0.00 +0.147 A ATOM 38 C LIG 1 -4.831 -5.152 0.189 0.00 0.00 +0.099 A ATOM 39 CL LIG 1 -6.024 -6.387 0.117 0.00 0.00 -0.078 Cl ATOM 40 C LIG 1 -3.502 -5.471 0.316 0.00 0.00 +0.137 A ATOM 41 N LIG 1 -2.521 -4.555 0.411 0.00 0.00 -0.221 NA ATOM 42 C LIG 1 -2.877 -3.262 0.351 0.00 0.00 +0.220 A ATOM 43 N LIG 1 -4.156 -2.870 0.216 0.00 0.00 -0.198 NA BRANCH 37 44 ATOM 44 N LIG 1 -6.499 -3.402 0.077 0.00 0.00 -0.298 N ATOM 45 H LIG 1 -7.065 -4.062 0.604 0.00 0.00 +0.154 HD BRANCH 44 53 ATOM 46 C LIG 1 -10.708 0.746 1.631 0.00 0.00 +0.186 A ATOM 47 C LIG 1 -10.052 1.959 1.018 0.00 0.00 +0.294 A ATOM 48 O LIG 1 -10.637 3.040 1.121 0.00 0.00 -0.264 OA ATOM 49 N LIG 1 -8.822 1.804 0.361 0.00 0.00 -0.303 N ATOM 50 C LIG 1 -8.203 0.511 0.243 0.00 0.00 +0.053 A ATOM 51 C LIG 1 -8.845 -0.601 0.804 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -8.274 -1.886 0.726 0.00 0.00 +0.033 A ATOM 53 C LIG 1 -7.033 -2.099 0.119 0.00 0.00 +0.033 A ATOM 54 C LIG 1 -6.413 -1.002 -0.471 0.00 0.00 +0.025 A ATOM 55 C LIG 1 -6.983 0.282 -0.408 0.00 0.00 +0.028 A ATOM 56 C LIG 1 -10.117 -0.450 1.501 0.00 0.00 +0.061 A BRANCH 49 57 ATOM 57 C LIG 1 -8.181 3.019 -0.195 0.00 0.00 +0.085 C ATOM 58 C LIG 1 -7.814 4.035 0.893 0.00 0.00 +0.030 C ATOM 59 C LIG 1 -9.008 3.659 -1.316 0.00 0.00 +0.030 C ENDBRANCH 49 57 BRANCH 46 60 ATOM 60 O LIG 1 -11.905 0.990 2.285 0.00 0.00 -0.477 OA BRANCH 60 61 ATOM 61 C LIG 1 -12.623 -0.095 2.857 0.00 0.00 +0.324 C BRANCH 61 65 ATOM 62 C LIG 1 -14.608 -0.833 -0.292 0.00 0.00 +0.128 C ATOM 63 N LIG 1 -13.994 -0.204 0.848 0.00 0.00 -0.316 N ATOM 64 H LIG 1 -13.734 0.775 0.779 0.00 0.00 +0.148 HD ATOM 65 C LIG 1 -13.341 -0.947 1.810 0.00 0.00 +0.250 C ATOM 66 O LIG 1 -13.341 -2.175 1.853 0.00 0.00 -0.272 OA ENDBRANCH 61 65 ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 44 53 ENDBRANCH 37 44 ENDBRANCH 1 42 TORSDOF 10