REMARK Name = BDB038190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.111 0.623 -1.513 0.00 0.00 -0.298 N ATOM 2 C LIG 1 -2.239 0.195 -0.153 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.711 -0.077 -0.175 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.039 0.447 1.050 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.533 0.186 0.849 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.872 -1.237 0.697 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 0.690 -2.084 0.463 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.302 -1.513 -0.551 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.713 0.903 -1.379 0.00 0.00 +0.116 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.204 2.191 -2.458 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -4.796 3.048 -3.472 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -5.870 4.094 -4.313 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -3.458 3.029 -3.783 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -2.560 2.245 -3.158 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -3.022 1.444 -2.183 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -4.318 1.393 -1.825 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -6.579 2.139 -2.114 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -6.979 3.071 -2.096 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -11.339 0.239 1.206 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -10.967 -1.223 1.272 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -11.805 -2.011 1.716 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -9.690 -1.608 0.846 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -8.852 -0.690 0.122 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -9.269 0.640 -0.024 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.497 1.564 -0.755 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.281 1.199 -1.341 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.873 -0.125 -1.198 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -7.643 -1.056 -0.482 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -10.516 1.094 0.582 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -9.287 -3.022 1.019 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -9.470 -3.543 2.452 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -9.980 -3.935 0.006 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -12.540 0.566 1.810 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -12.958 1.923 1.856 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -14.781 1.836 -1.476 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -14.283 1.546 -0.157 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -14.237 0.578 0.146 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -13.494 2.451 0.525 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -13.259 3.590 0.129 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 2.923 -1.484 -0.304 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 4.358 -1.025 0.043 0.00 0.00 +0.006 C ATOM 42 C LIG 1 4.607 0.485 -0.079 0.00 0.00 +0.024 C ATOM 43 C LIG 1 6.106 0.785 0.060 0.00 0.00 +0.105 C ATOM 44 N LIG 1 6.708 0.034 1.175 0.00 0.00 -0.330 N ATOM 45 C LIG 1 5.774 -0.574 2.124 0.00 0.00 +0.105 C ATOM 46 C LIG 1 4.861 -1.565 1.400 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 8.079 -0.186 1.201 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.960 0.665 0.505 0.00 0.00 +0.037 A ATOM 49 C LIG 1 10.319 0.409 0.543 0.00 0.00 +0.051 A ATOM 50 C LIG 1 11.427 1.107 -0.102 0.00 0.00 +0.255 C ATOM 51 N LIG 1 12.573 0.461 0.275 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.297 -0.631 1.052 0.00 0.00 +0.254 C ATOM 53 O LIG 1 13.059 -1.467 1.497 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.302 2.074 -0.830 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 10.848 -0.649 1.246 0.00 0.00 +0.050 A ATOM 56 C LIG 1 10.041 -1.516 1.943 0.00 0.00 +0.015 A ATOM 57 C LIG 1 8.657 -1.273 1.911 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 13.871 0.765 -0.306 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.166 -0.231 -1.433 0.00 0.00 +0.240 C ATOM 60 O LIG 1 13.298 -0.854 -2.043 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.491 -0.345 -1.792 0.00 0.00 -0.255 N ATOM 62 H LIG 1 15.690 -0.978 -2.555 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 16.581 0.241 -1.196 0.00 0.00 +0.219 C ATOM 64 O LIG 1 17.713 0.059 -1.633 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 16.303 1.169 -0.034 0.00 0.00 +0.098 C ATOM 66 C LIG 1 15.024 0.781 0.693 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11