REMARK Name = BDB001592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.563 -0.288 1.765 0.00 0.00 +0.164 C ATOM 2 C LIG 1 1.896 0.367 1.360 0.00 0.00 +0.035 C ATOM 3 C LIG 1 2.238 0.198 -0.134 0.00 0.00 +0.009 C ATOM 4 C LIG 1 1.099 0.494 -1.110 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.219 1.646 -0.652 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.581 2.250 -1.813 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.771 2.893 -1.111 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.098 1.880 -0.016 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.808 1.279 0.322 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.693 0.570 1.498 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.651 0.506 2.278 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.774 -2.764 1.800 0.00 0.00 +0.230 C ATOM 13 N LIG 1 0.351 -1.607 1.187 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.411 -1.741 0.517 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.447 -2.786 2.826 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 0.364 -4.045 1.046 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -1.035 -3.904 0.579 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -1.632 -3.795 1.402 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -1.330 -4.775 0.142 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.132 -5.615 -0.815 0.00 0.00 +0.006 C ATOM 21 C LIG 1 1.325 -4.271 -0.128 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -3.084 0.813 -0.543 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -4.391 1.249 -0.596 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.651 2.125 -0.165 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.731 -0.298 -0.931 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.471 0.388 -1.053 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.724 0.710 -0.242 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.846 0.177 1.055 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.954 0.475 1.852 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.956 1.312 1.368 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.849 1.856 0.090 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.736 1.567 -0.705 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.659 0.445 -2.568 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.300 1.568 -3.334 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.513 1.591 -4.714 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.093 0.496 -5.349 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.463 -0.622 -4.606 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.250 -0.647 -3.227 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.065 -0.153 2.220 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 N LIG 1 4.213 0.743 2.143 0.00 0.00 -0.299 N ATOM 41 H LIG 1 4.045 1.700 2.416 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 5.454 0.297 2.531 0.00 0.00 +0.300 C ATOM 43 N LIG 1 6.362 1.326 2.517 0.00 0.00 -0.295 N ATOM 44 H LIG 1 6.175 2.045 1.835 0.00 0.00 +0.151 HD ATOM 45 O LIG 1 5.713 -0.852 2.853 0.00 0.00 -0.253 OA BRANCH 43 46 ATOM 46 C LIG 1 7.756 1.087 2.819 0.00 0.00 +0.141 C BRANCH 46 47 ATOM 47 C LIG 1 8.574 0.948 1.560 0.00 0.00 -0.030 A ATOM 48 C LIG 1 8.539 -0.245 0.823 0.00 0.00 +0.005 A ATOM 49 C LIG 1 9.284 -0.376 -0.349 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.071 0.684 -0.799 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.112 1.876 -0.077 0.00 0.00 +0.000 A ATOM 52 C LIG 1 9.364 2.010 1.095 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12