REMARK Name = BDB005824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.728 -0.757 -0.061 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.391 -1.807 0.553 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.491 -2.231 1.531 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.830 -3.246 2.422 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -2.090 -3.782 2.252 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.977 -3.402 1.296 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 0.687 -1.543 1.455 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.643 -2.420 0.416 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.556 -0.706 0.455 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.502 0.151 -0.023 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.543 0.537 0.959 0.00 0.00 +0.097 C ATOM 12 C LIG 1 3.667 1.354 0.285 0.00 0.00 +0.096 C ATOM 13 C LIG 1 4.450 1.847 1.501 0.00 0.00 +0.024 C ATOM 14 C LIG 1 3.380 2.110 2.570 0.00 0.00 +0.004 C ATOM 15 N LIG 1 4.386 0.549 -0.701 0.00 0.00 -0.295 N ATOM 16 C LIG 1 5.555 1.037 -1.262 0.00 0.00 +0.219 C ATOM 17 O LIG 1 6.035 2.132 -0.997 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 3.605 -0.562 -1.272 0.00 0.00 +0.127 C ATOM 19 C LIG 1 2.077 1.499 2.041 0.00 0.00 +0.024 C ATOM 20 C LIG 1 2.090 -0.237 -1.343 0.00 0.00 +0.127 C BRANCH 16 21 ATOM 21 C LIG 1 6.256 0.163 -2.243 0.00 0.00 +0.075 C ATOM 22 C LIG 1 7.744 -0.069 -2.094 0.00 0.00 +0.013 C ATOM 23 C LIG 1 6.789 -1.193 -1.838 0.00 0.00 +0.013 C ENDBRANCH 16 21 ENDBRANCH 9 10 BRANCH 5 24 ATOM 24 C LIG 1 -2.553 -4.862 3.138 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -3.774 -5.382 2.954 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -4.444 -5.118 2.251 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -3.933 -6.337 3.879 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -4.918 -7.041 4.025 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -2.791 -6.394 4.642 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -1.902 -5.400 4.115 0.00 0.00 -0.053 NA ENDBRANCH 5 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.627 -2.142 -0.616 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -3.403 -2.463 -1.962 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -4.383 -2.192 -2.913 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -4.112 -2.553 -4.568 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.572 -1.619 -2.493 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -5.839 -1.310 -1.203 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -4.869 -1.593 -0.299 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 1 38 ATOM 38 C LIG 1 -1.278 0.192 -1.014 0.00 0.00 +0.128 C BRANCH 38 43 ATOM 39 C LIG 1 -2.870 5.359 0.098 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.363 4.215 -0.783 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -3.529 3.284 -1.161 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.023 1.909 -1.578 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.300 1.186 -0.422 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -1.669 2.181 0.573 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -1.200 3.461 -0.111 0.00 0.00 +0.003 C ENDBRANCH 38 43 ENDBRANCH 1 38 TORSDOF 6