REMARK Name = BDB022514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.340 -0.646 0.091 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.395 0.613 -0.553 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.198 1.226 -0.938 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.029 0.602 -0.692 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.091 -0.651 -0.060 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.111 -1.266 0.328 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.664 1.205 -0.772 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.907 2.343 0.148 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.163 3.131 -0.287 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.104 3.688 -1.657 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.885 5.131 -1.650 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.082 3.007 -2.481 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.968 1.493 -2.197 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.386 -1.299 0.192 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.702 -2.548 -0.358 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.823 -3.181 -1.150 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.928 -3.162 -0.117 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.875 -2.528 0.686 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.604 -1.273 1.250 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.354 -0.677 1.002 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.633 -0.585 2.125 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.542 0.352 1.461 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 5.928 1.583 0.945 0.00 0.00 +0.113 C ATOM 24 C LIG 1 5.942 1.666 -0.590 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.263 1.595 -1.145 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.169 0.815 -0.350 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.459 -0.261 0.488 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.852 -2.377 1.093 0.00 0.00 +0.250 C ATOM 29 N LIG 1 -2.587 -1.200 0.440 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.362 -0.606 0.153 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -2.045 -3.160 1.578 0.00 0.00 -0.270 OA BRANCH 28 34 ATOM 32 C LIG 1 -4.701 -2.801 -1.286 0.00 0.00 +0.045 C ATOM 33 C LIG 1 -5.239 -2.784 0.116 0.00 0.00 -0.032 A ATOM 34 C LIG 1 -4.319 -2.620 1.239 0.00 0.00 +0.056 A ATOM 35 C LIG 1 -4.776 -2.699 2.499 0.00 0.00 +0.099 A ATOM 36 N LIG 1 -6.114 -2.893 2.745 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -6.455 -2.947 3.697 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -7.060 -3.025 1.759 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -8.252 -3.179 1.995 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 -6.549 -2.974 0.364 0.00 0.00 +0.074 A ENDBRANCH 28 34 ENDBRANCH 1 29 TORSDOF 6