REMARK Name = BDB030692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.392 0.715 -0.229 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.782 2.059 -0.010 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.786 3.039 0.097 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.433 2.702 -0.024 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.055 1.369 -0.236 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.041 0.375 -0.333 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.161 2.352 0.115 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.594 2.482 1.533 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.072 3.913 1.865 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.195 4.370 1.016 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.313 5.825 1.056 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.078 3.861 -0.369 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.651 3.428 -0.777 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.315 1.011 -0.348 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.711 -0.281 -0.461 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.033 -0.316 -0.536 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.496 0.972 -0.476 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.421 1.827 -0.358 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.907 1.319 -0.544 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.731 0.218 -0.647 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.285 -0.685 -0.509 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.310 2.478 -0.507 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 7.170 0.320 -0.524 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.853 -0.923 -1.086 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 9.383 -0.845 -1.017 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.923 -0.693 0.343 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.586 -1.843 1.214 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.573 -1.982 2.385 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.910 -2.264 1.950 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 12.199 -1.736 0.649 0.00 0.00 +0.175 C ATOM 31 C LIG 1 11.388 -0.472 0.324 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.378 -1.542 -0.677 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.450 -0.214 -0.335 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.356 0.238 -0.215 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.392 -2.194 -0.986 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -7.076 -3.496 -1.034 0.00 0.00 +0.215 A ATOM 37 N LIG 1 -6.309 -3.317 -2.130 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 -5.121 -2.695 -1.946 0.00 0.00 +0.128 A ATOM 39 C LIG 1 -4.682 -2.222 -0.717 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -5.473 -2.438 0.415 0.00 0.00 +0.073 A ATOM 41 C LIG 1 -6.707 -3.082 0.237 0.00 0.00 +0.080 A BRANCH 40 42 ATOM 42 C LIG 1 -5.030 -2.008 1.782 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -5.146 -0.663 1.958 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.770 -2.568 2.781 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.740 -2.324 2.062 0.00 0.00 -0.166 F ENDBRANCH 40 42 BRANCH 36 46 ATOM 46 O LIG 1 -8.303 -4.116 -1.141 0.00 0.00 -0.477 OA BRANCH 46 48 ATOM 47 C LIG 1 -9.960 -5.235 -2.443 0.00 0.00 +0.048 C ATOM 48 C LIG 1 -8.606 -4.547 -2.472 0.00 0.00 +0.227 C ENDBRANCH 46 48 ENDBRANCH 36 46 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 12