REMARK Name = BDB038010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.628 -3.060 -1.064 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.444 -3.783 -1.536 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.848 -3.048 -1.112 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.963 -1.640 -1.570 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.385 -1.064 -1.822 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.490 -1.609 -0.890 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.173 -3.343 -1.534 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.289 -4.598 -2.115 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.792 -5.287 -2.586 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.116 -5.279 -2.319 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.905 -4.792 -1.990 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.856 -3.572 -1.430 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.963 -2.848 -1.193 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.353 -2.601 -1.267 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.021 -2.720 -2.022 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.486 2.383 0.404 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.547 2.850 1.492 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.850 3.849 2.150 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.381 2.120 1.710 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.469 2.574 2.748 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.078 0.941 0.969 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.970 0.509 -0.018 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.703 -0.660 -0.752 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.537 -1.411 -0.539 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.666 -0.979 0.461 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.925 0.183 1.201 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.188 1.270 -0.287 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.613 3.168 0.229 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.597 2.785 -0.721 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.476 0.529 1.688 0.00 0.00 +0.128 C ATOM 31 N LIG 1 12.766 1.622 1.077 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.198 2.225 1.664 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.463 1.608 -0.270 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.864 0.751 -1.052 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.827 -1.490 -2.747 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -3.255 -0.963 -2.460 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -4.137 -1.900 -1.613 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.024 -1.681 -0.103 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -4.183 -0.259 0.228 0.00 0.00 -0.329 N ATOM 40 C LIG 1 -3.133 0.566 -0.395 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.259 0.482 -1.917 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -5.439 0.306 0.449 0.00 0.00 +0.048 A ATOM 43 C LIG 1 -5.605 1.628 0.885 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -6.786 2.256 1.127 0.00 0.00 -0.249 NA ATOM 45 C LIG 1 -7.910 1.529 0.953 0.00 0.00 +0.125 A ATOM 46 C LIG 1 -7.881 0.204 0.545 0.00 0.00 +0.035 A ATOM 47 C LIG 1 -6.640 -0.400 0.305 0.00 0.00 +0.027 A BRANCH 45 48 ATOM 48 C LIG 1 -9.205 2.243 1.230 0.00 0.00 +0.263 C ATOM 49 N LIG 1 -10.272 1.455 1.634 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -10.070 0.532 2.008 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -9.305 3.461 1.124 0.00 0.00 -0.269 OA BRANCH 49 52 ATOM 52 C LIG 1 -11.499 2.073 2.123 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -12.311 1.010 2.870 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.820 -0.050 3.261 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.632 1.309 3.097 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -14.165 0.598 3.579 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.383 2.221 2.400 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.610 2.208 2.467 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.626 3.243 1.585 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.355 2.647 0.998 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11