REMARK Name = BDB016922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.701 -0.667 0.787 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.815 -0.446 -0.273 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.597 -0.281 0.309 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.800 0.008 -0.072 0.00 0.00 +0.162 C ATOM 5 N LIG 1 1.422 -0.019 1.284 0.00 0.00 -0.237 N ATOM 6 C LIG 1 0.491 -0.231 2.327 0.00 0.00 +0.273 C ATOM 7 O LIG 1 0.665 -0.288 3.533 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.772 -0.395 1.648 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.068 -0.610 1.960 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.828 0.057 1.413 0.00 0.00 +0.131 A ATOM 11 N LIG 1 3.528 0.098 0.252 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 4.861 0.188 0.418 0.00 0.00 +0.180 A ATOM 13 C LIG 1 5.572 0.223 1.605 0.00 0.00 +0.134 A ATOM 14 N LIG 1 6.912 0.314 1.332 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 7.063 0.345 0.011 0.00 0.00 -0.063 NA ATOM 16 C LIG 1 4.853 0.165 2.803 0.00 0.00 -0.016 A ATOM 17 C LIG 1 5.484 0.195 4.160 0.00 0.00 +0.046 C ATOM 18 N LIG 1 5.832 0.273 -0.536 0.00 0.00 -0.230 N ATOM 19 C LIG 1 5.674 0.303 -1.963 0.00 0.00 +0.176 C ATOM 20 C LIG 1 3.449 0.084 2.671 0.00 0.00 +0.049 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 0.942 1.344 -0.787 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.588 2.559 -0.172 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.715 3.769 -0.858 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.197 3.778 -2.164 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.351 5.267 -3.010 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.555 2.587 -2.791 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.428 1.376 -2.106 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 29 ATOM 28 C LIG 1 -4.697 -2.133 0.398 0.00 0.00 +0.225 A ATOM 29 C LIG 1 -4.139 -0.883 0.674 0.00 0.00 +0.079 A ATOM 30 C LIG 1 -5.019 0.175 0.922 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -6.393 -0.032 0.843 0.00 0.00 +0.021 A ATOM 32 C LIG 1 -6.845 -1.301 0.525 0.00 0.00 +0.114 A ATOM 33 N LIG 1 -6.031 -2.354 0.294 0.00 0.00 -0.221 NA BRANCH 28 35 ATOM 34 C LIG 1 -4.490 -4.449 0.105 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.831 -3.189 0.177 0.00 0.00 -0.479 OA ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 -2.082 -0.311 -1.700 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -2.896 0.939 -2.029 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.667 -1.560 -2.354 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5