REMARK Name = BDB042119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.039 -0.296 1.979 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -0.062 0.125 2.856 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -1.403 -0.433 2.378 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -1.807 0.143 0.993 0.00 0.00 -0.025 C ATOM 5 C LIG 1 -2.682 1.414 1.161 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -4.174 1.075 1.206 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -4.655 0.523 -0.076 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -3.635 -0.321 -0.734 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -2.621 -0.936 0.234 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.528 0.535 0.204 0.00 0.00 +0.022 C ATOM 11 C LIG 1 0.667 -0.353 0.557 0.00 0.00 +0.085 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.239 0.512 2.235 0.00 0.00 +0.119 C BRANCH 12 19 ATOM 13 N LIG 1 7.506 -0.672 -0.583 0.00 0.00 -0.282 N ATOM 14 C LIG 1 7.120 -1.728 0.235 0.00 0.00 +0.251 C ATOM 15 O LIG 1 7.720 -2.769 0.420 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 5.843 -1.348 0.841 0.00 0.00 +0.077 A ATOM 17 C LIG 1 5.538 -0.049 0.432 0.00 0.00 -0.015 A ATOM 18 C LIG 1 4.377 0.572 0.867 0.00 0.00 +0.011 A ATOM 19 C LIG 1 3.511 -0.137 1.721 0.00 0.00 -0.030 A ATOM 20 C LIG 1 3.846 -1.452 2.126 0.00 0.00 +0.044 A ATOM 21 C LIG 1 5.019 -2.059 1.681 0.00 0.00 +0.136 A ATOM 22 F LIG 1 5.312 -3.304 2.073 0.00 0.00 -0.205 F ATOM 23 C LIG 1 6.617 0.474 -0.456 0.00 0.00 +0.144 C BRANCH 13 30 ATOM 24 O LIG 1 12.153 1.346 -2.656 0.00 0.00 -0.275 OA ATOM 25 C LIG 1 11.220 0.679 -2.220 0.00 0.00 +0.219 C ATOM 26 N LIG 1 11.005 0.557 -0.871 0.00 0.00 -0.255 N ATOM 27 H LIG 1 11.617 1.125 -0.299 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 9.800 0.246 -0.283 0.00 0.00 +0.240 C ATOM 29 O LIG 1 9.541 0.646 0.849 0.00 0.00 -0.273 OA ATOM 30 C LIG 1 8.846 -0.592 -1.152 0.00 0.00 +0.163 C ATOM 31 C LIG 1 8.846 -0.027 -2.569 0.00 0.00 +0.041 C ATOM 32 C LIG 1 10.262 -0.060 -3.126 0.00 0.00 +0.098 C ENDBRANCH 13 30 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 7 33 ATOM 33 C LIG 1 -5.966 -0.181 0.073 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 C LIG 1 -7.010 0.614 0.872 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -7.396 1.911 0.493 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -8.354 2.614 1.227 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.941 2.030 2.347 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.573 0.743 2.734 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.615 0.038 2.002 0.00 0.00 +0.005 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 -6.582 -0.621 -1.266 0.00 0.00 -0.026 A ATOM 41 C LIG 1 -6.508 0.181 -2.417 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -7.091 -0.234 -3.616 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.762 -1.453 -3.680 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.854 -2.257 -2.546 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.271 -1.844 -1.346 0.00 0.00 +0.005 A ENDBRANCH 33 40 ENDBRANCH 7 33 TORSDOF 6