REMARK Name = BDB045336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.291 -1.871 -1.220 0.00 0.00 -0.335 N ATOM 2 H LIG 1 0.535 -2.452 -2.028 0.00 0.00 +0.147 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 7.049 0.815 0.496 0.00 0.00 +0.237 C ATOM 4 N LIG 1 5.975 -0.070 0.613 0.00 0.00 -0.284 N ATOM 5 C LIG 1 6.229 -1.387 1.238 0.00 0.00 +0.167 C ATOM 6 C LIG 1 5.001 -1.854 2.024 0.00 0.00 +0.067 C ATOM 7 C LIG 1 3.756 -1.828 1.179 0.00 0.00 -0.040 A ATOM 8 C LIG 1 3.658 -0.925 0.110 0.00 0.00 -0.025 A ATOM 9 C LIG 1 2.497 -0.910 -0.682 0.00 0.00 +0.028 A ATOM 10 C LIG 1 1.428 -1.766 -0.402 0.00 0.00 +0.028 A ATOM 11 C LIG 1 1.556 -2.679 0.648 0.00 0.00 +0.023 A ATOM 12 C LIG 1 2.698 -2.701 1.447 0.00 0.00 +0.006 A ATOM 13 C LIG 1 4.781 0.023 -0.234 0.00 0.00 +0.144 C ATOM 14 O LIG 1 8.173 0.449 0.846 0.00 0.00 -0.274 OA BRANCH 5 15 ATOM 15 C LIG 1 6.679 -2.446 0.203 0.00 0.00 +0.234 C ATOM 16 N LIG 1 7.840 -2.121 -0.463 0.00 0.00 -0.307 N ATOM 17 H LIG 1 8.270 -1.226 -0.252 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 6.082 -3.506 0.012 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 8.265 -2.831 -1.652 0.00 0.00 +0.103 C ATOM 20 C LIG 1 7.790 -2.067 -2.876 0.00 0.00 -0.024 A ATOM 21 C LIG 1 8.667 -1.253 -3.619 0.00 0.00 -0.042 A ATOM 22 C LIG 1 8.170 -0.531 -4.718 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.826 -0.605 -5.075 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.955 -1.409 -4.337 0.00 0.00 +0.000 A ATOM 25 C LIG 1 10.151 -1.209 -3.322 0.00 0.00 +0.035 C ATOM 26 C LIG 1 10.537 -1.751 -1.944 0.00 0.00 +0.007 C ATOM 27 C LIG 1 6.435 -2.135 -3.248 0.00 0.00 +0.006 A ATOM 28 C LIG 1 9.786 -3.044 -1.641 0.00 0.00 +0.027 C ENDBRANCH 16 19 ENDBRANCH 5 15 BRANCH 3 29 ATOM 29 C LIG 1 6.771 2.289 0.059 0.00 0.00 +0.164 C BRANCH 29 31 ATOM 30 C LIG 1 8.099 3.555 1.834 0.00 0.00 +0.230 C ATOM 31 N LIG 1 6.922 3.129 1.252 0.00 0.00 -0.302 N ATOM 32 H LIG 1 6.207 3.006 1.967 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 9.205 3.508 1.323 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 7.839 4.207 3.219 0.00 0.00 +0.137 C ATOM 35 C LIG 1 9.127 4.246 4.042 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 6.157 4.216 4.979 0.00 0.00 +0.101 C ATOM 37 N LIG 1 6.756 3.443 3.895 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 7.163 2.591 4.274 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 39 ATOM 39 C LIG 1 7.434 2.745 -1.285 0.00 0.00 -0.011 C ATOM 40 C LIG 1 8.879 2.262 -1.487 0.00 0.00 +0.013 C ATOM 41 C LIG 1 6.608 2.152 -2.451 0.00 0.00 +0.013 C ATOM 42 C LIG 1 7.379 4.280 -1.435 0.00 0.00 +0.013 C ENDBRANCH 29 39 ENDBRANCH 3 29 ENDBRANCH 1 10 BRANCH 1 43 ATOM 43 C LIG 1 -0.309 -0.598 -1.697 0.00 0.00 +0.197 C BRANCH 43 44 ATOM 44 C LIG 1 -1.820 -0.591 -1.411 0.00 0.00 +0.230 C ATOM 45 N LIG 1 -2.215 -1.621 -0.587 0.00 0.00 -0.310 N ATOM 46 H LIG 1 -1.442 -2.225 -0.305 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -2.580 0.264 -1.847 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -3.520 -1.808 -0.013 0.00 0.00 +0.092 C ATOM 49 C LIG 1 -4.708 -1.870 -0.976 0.00 0.00 +0.131 C ATOM 50 N LIG 1 -5.841 -1.706 -0.073 0.00 0.00 -0.287 N ATOM 51 C LIG 1 -7.045 -2.325 -0.334 0.00 0.00 +0.237 C ATOM 52 O LIG 1 -7.310 -2.717 -1.473 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 -5.447 -0.967 1.143 0.00 0.00 +0.164 C ATOM 54 C LIG 1 -3.942 -0.714 0.969 0.00 0.00 +0.055 C BRANCH 53 55 ATOM 55 C LIG 1 -6.181 0.378 1.275 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -6.630 0.912 0.086 0.00 0.00 -0.307 N ATOM 57 H LIG 1 -6.345 0.452 -0.774 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -6.263 0.953 2.358 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -7.194 2.253 -0.023 0.00 0.00 +0.103 C ATOM 60 C LIG 1 -6.208 3.162 -0.738 0.00 0.00 -0.024 A ATOM 61 C LIG 1 -6.435 3.623 -2.049 0.00 0.00 -0.042 A ATOM 62 C LIG 1 -5.491 4.459 -2.667 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -4.318 4.813 -2.009 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -4.088 4.356 -0.719 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -7.706 3.292 -2.792 0.00 0.00 +0.035 C ATOM 66 C LIG 1 -8.429 2.069 -2.230 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -5.027 3.539 -0.085 0.00 0.00 +0.006 A ATOM 68 C LIG 1 -8.565 2.196 -0.717 0.00 0.00 +0.027 C ENDBRANCH 56 59 ENDBRANCH 53 55 BRANCH 51 69 ATOM 69 C LIG 1 -8.043 -2.546 0.840 0.00 0.00 +0.164 C BRANCH 69 70 ATOM 70 C LIG 1 -8.149 -4.067 1.214 0.00 0.00 -0.011 C ATOM 71 C LIG 1 -8.832 -4.901 0.111 0.00 0.00 +0.013 C ATOM 72 C LIG 1 -6.742 -4.653 1.481 0.00 0.00 +0.013 C ATOM 73 C LIG 1 -8.974 -4.244 2.508 0.00 0.00 +0.013 C ENDBRANCH 69 70 BRANCH 69 74 ATOM 74 N LIG 1 -9.327 -1.996 0.406 0.00 0.00 -0.302 N ATOM 75 H LIG 1 -9.641 -2.337 -0.500 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 -10.194 -1.084 0.901 0.00 0.00 +0.230 C ATOM 77 O LIG 1 -11.202 -0.887 0.198 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 C LIG 1 -9.975 -0.226 2.185 0.00 0.00 +0.137 C ATOM 79 C LIG 1 -9.258 -0.812 3.393 0.00 0.00 +0.034 C BRANCH 78 80 ATOM 80 N LIG 1 -11.291 0.332 2.629 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 -11.753 0.675 1.775 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 -12.168 -0.672 3.228 0.00 0.00 +0.101 C ENDBRANCH 78 80 ENDBRANCH 76 78 ENDBRANCH 69 74 ENDBRANCH 51 69 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18