REMARK Name = BDB019980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.964 0.969 -0.473 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.149 0.218 -0.861 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.435 0.657 -0.540 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -1.605 1.852 0.171 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.501 2.644 0.530 0.00 0.00 -0.029 A ATOM 6 C LIG 1 0.787 2.181 0.211 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.589 -0.103 -0.964 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.644 0.230 -1.860 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.518 -0.794 -1.962 0.00 0.00 -0.166 NA ATOM 10 N LIG 1 -4.023 -1.752 -1.154 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.868 -1.379 -0.531 0.00 0.00 +0.117 A BRANCH 10 12 ATOM 12 C LIG 1 -4.760 -2.991 -1.021 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -3.942 -4.243 -0.695 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -5.013 -5.228 -0.253 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -5.968 -4.385 0.585 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -5.822 -2.946 0.084 0.00 0.00 +0.027 C ENDBRANCH 10 12 BRANCH 8 17 ATOM 17 C LIG 1 -3.794 1.518 -2.624 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -3.975 2.584 -1.796 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -4.840 1.522 -3.493 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -2.683 1.802 -3.362 0.00 0.00 -0.164 F ENDBRANCH 8 17 ENDBRANCH 3 7 BRANCH 1 23 ATOM 21 N LIG 1 3.337 0.789 0.025 0.00 0.00 -0.304 N ATOM 22 H LIG 1 3.099 1.102 0.953 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 2.315 0.467 -0.842 0.00 0.00 +0.245 C ATOM 24 O LIG 1 2.460 -0.209 -1.853 0.00 0.00 -0.270 OA BRANCH 21 25 ATOM 25 C LIG 1 4.660 0.227 -0.154 0.00 0.00 +0.107 C BRANCH 25 32 ATOM 26 C LIG 1 4.720 -4.817 -0.273 0.00 0.00 +0.047 C ATOM 27 C LIG 1 4.773 -3.542 0.514 0.00 0.00 -0.015 A ATOM 28 C LIG 1 4.952 -3.570 1.896 0.00 0.00 +0.126 A ATOM 29 F LIG 1 5.052 -4.745 2.535 0.00 0.00 -0.205 F ATOM 30 C LIG 1 5.026 -2.396 2.637 0.00 0.00 +0.039 A ATOM 31 C LIG 1 4.933 -1.160 1.994 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.784 -1.093 0.597 0.00 0.00 -0.027 A ATOM 33 C LIG 1 4.696 -2.298 -0.128 0.00 0.00 +0.011 A ENDBRANCH 25 32 BRANCH 25 34 ATOM 34 C LIG 1 5.683 1.240 0.306 0.00 0.00 +0.014 C ATOM 35 C LIG 1 7.101 1.188 -0.210 0.00 0.00 +0.006 C ATOM 36 C LIG 1 6.184 2.294 -0.654 0.00 0.00 +0.006 C ENDBRANCH 25 34 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -0.659 3.947 1.290 0.00 0.00 +0.142 C BRANCH 37 38 ATOM 38 N LIG 1 -1.811 4.726 0.878 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -3.040 4.695 1.476 0.00 0.00 +0.149 C ATOM 40 N LIG 1 -3.428 4.100 2.540 0.00 0.00 -0.280 NA ATOM 41 H LIG 1 -2.658 3.590 2.964 0.00 0.00 +0.189 HD ATOM 42 S LIG 1 -4.215 5.639 0.577 0.00 0.00 -0.089 S ATOM 43 C LIG 1 -2.931 6.354 -0.485 0.00 0.00 +0.096 C ATOM 44 C LIG 1 -1.799 5.333 -0.453 0.00 0.00 +0.118 C ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 9