REMARK Name = BDB023804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.270 1.435 1.570 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.268 0.498 1.577 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.178 0.840 0.604 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.389 0.057 0.493 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.460 -0.985 1.433 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.650 -1.828 1.411 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -5.398 -3.172 0.726 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -4.038 -3.804 1.022 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -3.632 -3.826 2.496 0.00 0.00 +0.008 C ATOM 10 C LIG 1 -3.560 -2.478 3.223 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -3.408 -1.262 2.318 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -5.269 0.306 -0.327 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.661 1.963 -0.100 0.00 0.00 +0.017 A ATOM 14 N LIG 1 -2.313 -0.557 2.419 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -1.482 2.318 0.537 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.183 2.667 -1.256 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -3.532 1.969 -2.416 0.00 0.00 +0.170 A ATOM 18 F LIG 1 -3.330 0.641 -2.508 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.052 2.650 -3.510 0.00 0.00 +0.201 A ATOM 20 F LIG 1 -4.385 1.981 -4.626 0.00 0.00 -0.199 F ATOM 21 C LIG 1 -4.223 4.037 -3.482 0.00 0.00 +0.167 A ATOM 22 C LIG 1 -3.858 4.761 -2.340 0.00 0.00 +0.081 A ATOM 23 C LIG 1 -3.340 4.063 -1.230 0.00 0.00 +0.028 A BRANCH 22 24 ATOM 24 C LIG 1 -3.970 6.243 -2.215 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -3.515 6.839 -1.246 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -4.591 6.925 -3.221 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -4.870 6.455 -4.076 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -4.597 7.938 -3.186 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -4.739 4.649 -4.600 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -4.937 3.937 -5.249 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 13 16 BRANCH 1 31 ATOM 31 C LIG 1 -0.176 1.503 2.524 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 0.914 -0.526 1.733 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -0.037 -0.898 1.794 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 1.076 0.822 2.016 0.00 0.00 +0.237 C ATOM 35 O LIG 1 2.127 1.457 1.913 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 4.182 -2.002 0.599 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.762 -3.211 0.173 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 2.454 -3.534 0.289 0.00 0.00 +0.235 A ATOM 39 F LIG 1 2.099 -4.754 -0.148 0.00 0.00 -0.182 F ATOM 40 C LIG 1 1.488 -2.691 0.807 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 -0.160 -3.201 0.898 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 1.891 -1.425 1.227 0.00 0.00 +0.060 A ATOM 43 C LIG 1 3.249 -1.103 1.131 0.00 0.00 +0.068 A BRANCH 36 46 ATOM 44 C LIG 1 6.366 0.093 2.020 0.00 0.00 +0.029 C ATOM 45 C LIG 1 6.022 -0.306 0.580 0.00 0.00 +0.086 C ATOM 46 N LIG 1 5.549 -1.720 0.553 0.00 0.00 -0.310 N ATOM 47 C LIG 1 6.366 -2.616 -0.298 0.00 0.00 +0.122 C ATOM 48 C LIG 1 6.538 -1.977 -1.698 0.00 0.00 +0.103 C ATOM 49 N LIG 1 7.212 -0.651 -1.679 0.00 0.00 -0.302 NA ATOM 50 C LIG 1 6.587 0.283 -2.621 0.00 0.00 +0.105 C ATOM 51 C LIG 1 7.285 -0.092 -0.311 0.00 0.00 +0.106 C ENDBRANCH 36 46 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 7