REMARK Name = BDB023788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.792 -1.903 -0.918 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.550 -1.694 0.202 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.565 -0.824 -0.122 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.504 -0.462 0.919 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.289 -1.151 2.120 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -5.136 -0.794 3.252 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -5.166 -1.875 4.321 0.00 0.00 +0.182 C ATOM 8 O LIG 1 -3.832 -2.128 4.754 0.00 0.00 -0.370 OA ATOM 9 C LIG 1 -3.057 -2.657 3.693 0.00 0.00 +0.234 C ATOM 10 C LIG 1 -3.183 -1.987 2.315 0.00 0.00 +0.141 A ATOM 11 O LIG 1 -5.380 0.387 0.768 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.426 -0.487 -1.500 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -2.297 -2.270 1.399 0.00 0.00 -0.213 NA ATOM 14 C LIG 1 -2.311 -1.171 -1.957 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -4.224 0.382 -2.352 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.612 -0.004 -3.641 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -4.254 -1.202 -4.132 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.383 0.841 -4.434 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -5.729 0.446 -5.669 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -5.801 2.080 -3.952 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -5.449 2.473 -2.654 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -4.632 1.637 -1.877 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -5.944 3.763 -2.115 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -6.340 4.640 -2.875 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -5.999 3.914 -0.758 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -6.469 4.745 -0.420 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -5.976 3.120 -0.128 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -6.559 2.866 -4.782 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -6.673 3.749 -4.362 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.633 -2.775 -0.998 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.686 -1.464 0.580 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.151 -1.577 1.156 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.660 -2.050 -0.675 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.589 -2.054 -1.481 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 3.943 0.326 1.141 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.736 0.836 2.372 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.561 0.586 2.989 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.407 1.116 4.214 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.536 -0.164 2.440 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.069 -0.403 3.318 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.727 -0.694 1.165 0.00 0.00 +0.060 A ATOM 42 C LIG 1 2.939 -0.427 0.520 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 5.530 0.130 -1.881 0.00 0.00 +0.029 C ATOM 44 C LIG 1 5.743 -0.359 -0.446 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.146 0.614 0.500 0.00 0.00 -0.310 N ATOM 46 C LIG 1 6.097 1.433 1.282 0.00 0.00 +0.122 C ATOM 47 C LIG 1 7.351 1.770 0.449 0.00 0.00 +0.103 C ATOM 48 N LIG 1 8.118 0.580 0.032 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 8.939 0.858 -1.140 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.253 -0.602 -0.136 0.00 0.00 +0.106 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7