REMARK Name = BDB023828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.302 -0.265 -2.006 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.881 -1.165 -1.152 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.925 -0.523 -0.508 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.743 -1.281 0.419 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.330 -2.599 0.498 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.933 -3.589 1.349 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.431 -4.901 0.770 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.061 -4.555 0.193 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.229 -3.114 -0.189 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.688 -0.812 1.042 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.951 0.824 -0.957 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.467 -2.453 -1.008 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.936 0.950 -1.889 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.812 1.925 -0.570 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.568 2.622 -1.513 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -5.523 2.289 -2.813 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -6.387 3.669 -1.113 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -7.116 4.340 -2.019 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.469 4.050 0.228 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -5.717 3.370 1.193 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -4.893 2.305 0.780 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -5.715 3.703 2.648 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -4.964 3.140 3.435 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.576 4.667 3.082 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -6.558 4.930 4.057 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -7.161 5.182 2.432 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.295 5.099 0.553 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.711 5.409 -0.278 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.214 -0.558 -2.919 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.434 -1.300 -1.294 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.281 -2.010 -1.112 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.139 -0.360 -2.268 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.883 0.544 -2.642 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.758 -0.560 0.284 0.00 0.00 +0.127 A ATOM 35 N LIG 1 3.900 -1.612 1.107 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.913 -2.533 1.133 0.00 0.00 +0.235 A ATOM 37 F LIG 1 3.092 -3.571 1.967 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.762 -2.472 0.364 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.584 -3.727 0.468 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.606 -1.386 -0.498 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.620 -0.425 -0.523 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 5.849 1.782 -1.541 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.491 0.369 -1.076 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.746 0.439 0.216 0.00 0.00 -0.307 N ATOM 45 C LIG 1 5.647 0.607 1.395 0.00 0.00 +0.086 C ATOM 46 C LIG 1 4.902 0.714 2.727 0.00 0.00 +0.029 C ATOM 47 C LIG 1 6.790 -0.442 1.430 0.00 0.00 +0.106 C ATOM 48 N LIG 1 7.601 -0.512 0.194 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 8.582 0.561 0.110 0.00 0.00 +0.105 C ATOM 50 C LIG 1 6.716 -0.596 -0.984 0.00 0.00 +0.106 C ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7