REMARK Name = BDB003413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.318 0.958 0.209 0.00 0.00 +0.124 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 3.763 -0.389 -0.221 0.00 0.00 -0.255 N ATOM 3 C LIG 1 2.557 -0.030 0.406 0.00 0.00 +0.309 C ATOM 4 O LIG 1 2.335 -0.164 1.612 0.00 0.00 -0.252 OA ATOM 5 N LIG 1 1.574 0.527 -0.411 0.00 0.00 -0.284 N ATOM 6 C LIG 1 1.728 0.772 -1.831 0.00 0.00 +0.111 C ATOM 7 C LIG 1 2.739 -0.158 -2.444 0.00 0.00 +0.038 C ATOM 8 C LIG 1 4.001 -0.044 -1.621 0.00 0.00 +0.117 C BRANCH 2 11 ATOM 9 C LIG 1 7.287 -1.305 0.815 0.00 0.00 -0.013 A ATOM 10 C LIG 1 6.194 -0.758 0.112 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.863 -0.953 0.525 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.654 -1.734 1.669 0.00 0.00 +0.023 A ATOM 13 C LIG 1 5.723 -2.288 2.379 0.00 0.00 +0.002 A ATOM 14 C LIG 1 7.032 -2.075 1.955 0.00 0.00 +0.009 A BRANCH 9 20 ATOM 15 C LIG 1 11.672 1.316 -0.102 0.00 0.00 -0.020 A ATOM 16 C LIG 1 10.656 0.294 -0.011 0.00 0.00 +0.041 A ATOM 17 C LIG 1 11.212 -0.856 -0.567 0.00 0.00 +0.140 A ATOM 18 N LIG 1 10.646 -2.067 -0.705 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 9.381 -2.124 -0.229 0.00 0.00 +0.123 A ATOM 20 C LIG 1 8.663 -1.081 0.355 0.00 0.00 +0.019 A ATOM 21 N LIG 1 12.483 -0.573 -0.976 0.00 0.00 -0.346 N ATOM 22 H LIG 1 13.093 -1.250 -1.412 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 9.333 0.147 0.461 0.00 0.00 +0.061 A ATOM 24 CL LIG 1 8.614 1.533 1.172 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 12.777 0.733 -0.704 0.00 0.00 +0.088 A BRANCH 15 27 ATOM 26 C LIG 1 11.975 2.913 1.812 0.00 0.00 +0.009 C ATOM 27 C LIG 1 11.613 2.745 0.344 0.00 0.00 +0.034 C ENDBRANCH 15 27 ENDBRANCH 9 20 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 -0.699 -0.193 0.378 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 N LIG 1 -1.250 -0.722 -0.892 0.00 0.00 -0.297 NA ATOM 30 C LIG 1 -2.160 0.214 -1.572 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -3.474 0.498 -0.818 0.00 0.00 +0.051 C ATOM 32 C LIG 1 -4.053 -0.740 -0.171 0.00 0.00 -0.042 C ATOM 33 C LIG 1 -3.343 -1.884 -0.138 0.00 0.00 -0.008 C ATOM 34 C LIG 1 -1.943 -2.003 -0.675 0.00 0.00 +0.112 C BRANCH 32 35 ATOM 35 C LIG 1 -5.411 -0.671 0.401 0.00 0.00 -0.021 A ATOM 36 C LIG 1 -6.476 -0.141 -0.344 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -7.720 -0.089 0.257 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -8.999 0.391 -0.260 0.00 0.00 +0.255 C ATOM 39 N LIG 1 -9.910 0.250 0.751 0.00 0.00 -0.222 N ATOM 40 C LIG 1 -9.350 -0.344 1.850 0.00 0.00 +0.254 C ATOM 41 O LIG 1 -9.877 -0.660 2.899 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 -9.163 0.808 -1.390 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 -7.935 -0.541 1.545 0.00 0.00 +0.049 A ATOM 44 C LIG 1 -6.917 -1.069 2.310 0.00 0.00 +0.014 A ATOM 45 C LIG 1 -5.646 -1.128 1.725 0.00 0.00 +0.009 A BRANCH 39 46 ATOM 46 C LIG 1 -11.342 0.472 0.623 0.00 0.00 +0.171 C ATOM 47 C LIG 1 -11.961 -0.672 -0.187 0.00 0.00 +0.240 C ATOM 48 O LIG 1 -11.446 -1.781 -0.312 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 -13.198 -0.411 -0.734 0.00 0.00 -0.255 N ATOM 50 H LIG 1 -13.618 -1.168 -1.257 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 -13.864 0.789 -0.780 0.00 0.00 +0.219 C ATOM 52 O LIG 1 -14.942 0.892 -1.357 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 -13.234 1.942 -0.033 0.00 0.00 +0.098 C ATOM 54 C LIG 1 -11.718 1.815 0.004 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8