REMARK Name = BDB036259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.604 3.057 0.610 0.00 0.00 +0.061 A ATOM 2 C LIG 1 0.198 1.881 0.693 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -0.451 0.704 1.005 0.00 0.00 -0.271 N ATOM 4 C LIG 1 0.501 -0.289 1.018 0.00 0.00 +0.120 A ATOM 5 C LIG 1 1.697 0.334 0.722 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -1.841 0.627 1.233 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.563 1.710 1.141 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.491 1.680 0.517 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -1.924 2.896 0.842 0.00 0.00 +0.128 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 0.537 7.988 0.534 0.00 0.00 +0.067 C ATOM 11 C LIG 1 0.409 6.536 0.264 0.00 0.00 +0.061 A ATOM 12 N LIG 1 1.038 5.978 -0.772 0.00 0.00 -0.176 NA ATOM 13 N LIG 1 0.708 4.669 -0.705 0.00 0.00 -0.266 N ATOM 14 C LIG 1 1.206 3.801 -1.748 0.00 0.00 +0.173 C ATOM 15 C LIG 1 -0.128 4.376 0.350 0.00 0.00 +0.074 A ATOM 16 C LIG 1 -0.340 5.585 0.987 0.00 0.00 +0.052 A ENDBRANCH 1 15 BRANCH 6 17 ATOM 17 N LIG 1 -2.395 -0.598 1.538 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -1.777 -1.289 1.947 0.00 0.00 +0.149 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.758 -0.701 2.030 0.00 0.00 +0.143 C BRANCH 19 20 ATOM 20 C LIG 1 -4.187 -2.138 1.996 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -4.584 -2.767 0.819 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -4.744 -2.218 -0.549 0.00 0.00 +0.080 C ATOM 23 C LIG 1 -4.907 -3.526 -1.324 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -5.357 -4.560 -0.417 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 -4.978 -4.099 0.816 0.00 0.00 +0.124 A ATOM 26 C LIG 1 -4.996 -4.864 1.964 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -4.583 -4.262 3.153 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -4.182 -2.919 3.159 0.00 0.00 +0.129 A ATOM 29 F LIG 1 -3.780 -2.377 4.317 0.00 0.00 -0.205 F ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 5 30 ATOM 30 C LIG 1 3.067 -0.261 0.590 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 N LIG 1 3.133 -1.106 -0.630 0.00 0.00 -0.293 NA BRANCH 31 32 ATOM 32 C LIG 1 3.196 -0.239 -1.836 0.00 0.00 +0.110 C BRANCH 32 33 ATOM 33 C LIG 1 2.714 -0.974 -3.079 0.00 0.00 +0.218 C BRANCH 33 34 ATOM 34 S LIG 1 2.607 0.146 -4.453 0.00 0.00 +0.119 S ATOM 35 F LIG 1 1.671 1.341 -3.973 0.00 0.00 -0.061 F ATOM 36 O LIG 1 1.877 -0.506 -5.521 0.00 0.00 -0.143 OA ATOM 37 O LIG 1 3.909 0.740 -4.673 0.00 0.00 -0.143 OA ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 4.316 -1.999 -0.571 0.00 0.00 +0.110 C BRANCH 38 39 ATOM 39 C LIG 1 4.068 -3.215 0.315 0.00 0.00 +0.218 C BRANCH 39 40 ATOM 40 S LIG 1 5.480 -4.292 0.280 0.00 0.00 +0.119 S ATOM 41 F LIG 1 5.106 -5.514 1.228 0.00 0.00 -0.061 F ATOM 42 O LIG 1 6.586 -3.622 0.932 0.00 0.00 -0.143 OA ATOM 43 O LIG 1 5.600 -4.857 -1.048 0.00 0.00 -0.143 OA ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 12