REMARK Name = BDB020758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.948 -1.062 -1.256 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.347 -0.566 -0.018 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.082 0.505 0.742 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -0.856 -1.065 0.365 0.00 0.00 +0.110 A ATOM 5 N LIG 1 -1.467 -2.057 -0.461 0.00 0.00 -0.304 N ATOM 6 C LIG 1 -0.924 -2.509 -1.672 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.801 -3.429 -2.220 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.875 -3.587 -1.312 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.646 -2.747 -0.250 0.00 0.00 +0.094 A ATOM 10 C LIG 1 0.340 -1.968 -2.046 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.674 -4.183 -3.573 0.00 0.00 +0.068 A ATOM 12 N LIG 1 -0.709 -4.034 -4.526 0.00 0.00 -0.277 N ATOM 13 H LIG 1 0.076 -3.396 -4.533 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 -0.871 -4.838 -5.594 0.00 0.00 -0.182 NA ATOM 15 C LIG 1 -1.989 -5.510 -5.309 0.00 0.00 +0.135 A ATOM 16 C LIG 1 -2.534 -5.139 -4.067 0.00 0.00 +0.049 A ENDBRANCH 7 11 BRANCH 1 19 ATOM 17 N LIG 1 3.317 -1.108 -0.981 0.00 0.00 -0.307 N ATOM 18 H LIG 1 3.119 -1.685 -0.169 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 2.285 -0.613 -1.734 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.409 0.104 -2.718 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.701 -0.751 -1.205 0.00 0.00 +0.149 C BRANCH 21 23 ATOM 22 C LIG 1 5.574 1.437 -0.303 0.00 0.00 +0.132 A ATOM 23 C LIG 1 5.159 0.171 -0.122 0.00 0.00 +0.075 A ATOM 24 C LIG 1 5.199 -0.382 1.263 0.00 0.00 +0.257 A ATOM 25 O LIG 1 4.806 -1.518 1.521 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 5.691 0.445 2.242 0.00 0.00 -0.326 N ATOM 27 H LIG 1 5.720 0.045 3.172 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 6.149 1.724 2.027 0.00 0.00 +0.019 A ATOM 29 C LIG 1 6.690 2.465 3.208 0.00 0.00 +0.063 C ATOM 30 C LIG 1 6.102 2.229 0.786 0.00 0.00 +0.067 A BRANCH 22 32 ATOM 31 C LIG 1 4.490 2.837 -1.794 0.00 0.00 +0.277 C ATOM 32 O LIG 1 5.643 2.029 -1.545 0.00 0.00 -0.495 OA ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 N LIG 1 -1.495 -0.634 1.548 0.00 0.00 -0.316 N ATOM 34 C LIG 1 -1.380 -1.517 2.721 0.00 0.00 +0.131 C BRANCH 33 35 ATOM 35 C LIG 1 -2.751 0.182 1.502 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -2.822 1.149 2.688 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -4.155 1.905 2.707 0.00 0.00 +0.086 C ATOM 38 N LIG 1 -4.778 2.049 1.382 0.00 0.00 -0.294 NA ATOM 39 C LIG 1 -3.770 2.244 0.343 0.00 0.00 +0.086 C ATOM 40 C LIG 1 -2.884 1.000 0.199 0.00 0.00 +0.038 C BRANCH 38 41 ATOM 41 C LIG 1 -5.807 3.124 1.406 0.00 0.00 +0.198 C BRANCH 41 42 ATOM 42 C LIG 1 -6.693 3.333 0.160 0.00 0.00 +0.402 C ATOM 43 F LIG 1 -7.712 4.178 0.452 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -6.002 3.887 -0.862 0.00 0.00 -0.169 F ATOM 45 F LIG 1 -7.239 2.178 -0.277 0.00 0.00 -0.169 F ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 9