REMARK Name = BDB061371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.733 -0.249 0.057 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.438 -0.593 0.154 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 0.415 0.288 0.680 0.00 0.00 +0.219 A ATOM 4 N LIG 1 0.074 1.503 1.114 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.222 1.845 1.038 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -2.160 0.982 0.516 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.096 -3.033 -2.305 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -4.002 -1.573 -2.521 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -3.784 -0.709 -1.256 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -2.627 -1.172 -0.473 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -2.098 -2.500 -0.816 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -3.267 -3.454 -1.149 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -5.633 -4.991 -2.148 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -5.491 -3.472 -2.171 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.738 -0.134 0.739 0.00 0.00 -0.309 N ATOM 16 H LIG 1 1.782 -0.952 0.140 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 2.734 0.907 0.495 0.00 0.00 +0.092 C ATOM 18 C LIG 1 4.026 0.307 -0.095 0.00 0.00 +0.130 C ATOM 19 N LIG 1 4.838 -0.074 1.056 0.00 0.00 -0.296 N ATOM 20 C LIG 1 6.041 -0.744 1.069 0.00 0.00 +0.250 C ATOM 21 O LIG 1 6.724 -0.906 2.075 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 4.268 0.457 2.283 0.00 0.00 +0.110 C ATOM 23 C LIG 1 3.235 1.478 1.825 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 6.583 -1.245 -0.202 0.00 0.00 +0.075 A ATOM 25 C LIG 1 5.957 -2.281 -0.893 0.00 0.00 +0.137 A ATOM 26 F LIG 1 4.818 -2.821 -0.438 0.00 0.00 -0.205 F ATOM 27 C LIG 1 6.502 -2.776 -2.076 0.00 0.00 +0.062 A ATOM 28 C LIG 1 7.694 -2.235 -2.556 0.00 0.00 +0.079 A ATOM 29 CL LIG 1 8.366 -2.840 -4.021 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 8.332 -1.212 -1.851 0.00 0.00 +0.143 A ATOM 31 F LIG 1 9.481 -0.687 -2.300 0.00 0.00 -0.204 F ATOM 32 C LIG 1 7.790 -0.716 -0.669 0.00 0.00 +0.055 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 33 ATOM 33 N LIG 1 -1.519 3.120 1.527 0.00 0.00 -0.283 N ATOM 34 H LIG 1 -0.658 3.519 1.882 0.00 0.00 +0.155 HD BRANCH 33 35 ATOM 35 C LIG 1 -2.657 3.841 1.572 0.00 0.00 +0.146 A ATOM 36 N LIG 1 -3.862 3.514 1.098 0.00 0.00 -0.158 NA ATOM 37 N LIG 1 -4.641 4.564 1.393 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -5.619 4.526 1.124 0.00 0.00 +0.189 HD ATOM 39 C LIG 1 -3.983 5.572 2.037 0.00 0.00 +0.035 A ATOM 40 C LIG 1 -4.652 6.824 2.450 0.00 0.00 +0.065 C ATOM 41 C LIG 1 -2.686 5.129 2.165 0.00 0.00 +0.068 A ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 7