REMARK Name = BDB023838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.343 -0.578 -2.011 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.852 -1.607 -1.267 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.934 -1.117 -0.553 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.664 -2.032 0.306 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.160 -3.317 0.228 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.666 -4.434 0.979 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.081 -5.636 0.256 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.753 -5.126 -0.299 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.037 -3.670 -0.520 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.614 -1.707 1.011 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.061 0.268 -0.850 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -2.341 -2.868 -1.269 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.061 0.567 -1.761 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.010 1.261 -0.375 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -4.559 2.506 0.089 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -5.471 3.471 0.549 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -6.836 3.192 0.542 0.00 0.00 +0.164 A ATOM 18 C LIG 1 -7.275 1.953 0.083 0.00 0.00 +0.166 A ATOM 19 F LIG 1 -8.591 1.692 0.066 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -6.381 0.990 -0.375 0.00 0.00 +0.050 A BRANCH 16 21 ATOM 21 C LIG 1 -4.951 4.758 1.062 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -5.277 5.221 2.144 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -4.053 5.401 0.252 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -3.794 6.337 0.539 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -3.951 5.161 -0.724 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -7.758 4.121 0.937 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.631 3.686 0.948 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 -1.237 -0.686 -2.942 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.518 -1.557 -1.511 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.139 -2.338 -1.433 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 0.092 -0.467 -2.252 0.00 0.00 +0.237 C ATOM 32 O LIG 1 0.698 0.594 -2.390 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 3.873 -0.863 0.041 0.00 0.00 +0.127 A ATOM 34 N LIG 1 4.076 -2.023 0.698 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 3.142 -2.993 0.624 0.00 0.00 +0.235 A ATOM 36 F LIG 1 3.404 -4.127 1.295 0.00 0.00 -0.182 F ATOM 37 C LIG 1 1.962 -2.885 -0.090 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 0.848 -4.201 -0.131 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 1.725 -1.696 -0.774 0.00 0.00 +0.060 A ATOM 40 C LIG 1 2.700 -0.692 -0.702 0.00 0.00 +0.068 A BRANCH 33 43 ATOM 41 C LIG 1 7.066 -1.001 0.028 0.00 0.00 +0.029 C ATOM 42 C LIG 1 6.087 -0.200 0.894 0.00 0.00 +0.086 C ATOM 43 N LIG 1 4.851 0.114 0.132 0.00 0.00 -0.307 N ATOM 44 C LIG 1 4.720 1.470 -0.444 0.00 0.00 +0.086 C ATOM 45 C LIG 1 3.822 2.348 0.434 0.00 0.00 +0.029 C ATOM 46 C LIG 1 6.111 2.133 -0.674 0.00 0.00 +0.106 C ATOM 47 N LIG 1 7.077 2.116 0.439 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 7.250 3.428 1.052 0.00 0.00 +0.105 C ATOM 49 C LIG 1 6.744 1.094 1.448 0.00 0.00 +0.106 C ENDBRANCH 33 43 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7