REMARK Name = BDB029054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.446 -0.915 -1.921 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.041 0.316 -1.916 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.087 0.282 -1.019 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.882 1.480 -0.853 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.454 2.538 -1.664 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.367 2.419 -2.519 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.183 3.785 -1.580 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.828 1.554 -0.075 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.134 -1.022 -0.454 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.631 1.358 -2.678 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.099 -1.738 -1.034 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.024 -1.593 0.542 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.683 -2.807 0.317 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.516 -3.475 -0.835 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.527 -3.340 1.286 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.147 -4.510 1.067 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.731 -2.683 2.497 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.087 -1.469 2.737 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.235 -0.926 1.759 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.306 -0.718 3.997 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.415 -0.536 4.476 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.181 -0.223 4.601 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.316 0.190 5.516 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -4.253 -0.538 4.357 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.530 -3.266 3.442 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.951 -4.052 3.046 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.326 -1.299 -2.760 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.232 0.481 -2.202 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.529 1.060 -2.567 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.002 -0.884 -2.156 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.774 -1.732 -1.714 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.576 1.315 -0.706 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.585 2.658 -0.852 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.529 3.255 -1.448 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.416 2.576 -1.909 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.144 3.463 -2.661 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.374 1.191 -1.745 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.467 0.571 -1.129 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 8.779 -0.625 0.402 0.00 0.00 +0.105 C ATOM 40 N LIG 1 7.468 -0.105 0.029 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 6.935 0.887 0.996 0.00 0.00 +0.074 C ATOM 42 C LIG 1 5.745 1.634 0.320 0.00 0.00 +0.125 C ATOM 43 N LIG 1 4.663 0.695 -0.074 0.00 0.00 -0.312 N ATOM 44 C LIG 1 5.147 -0.569 -0.686 0.00 0.00 +0.125 C ATOM 45 C LIG 1 6.444 0.042 2.180 0.00 0.00 +0.022 C ATOM 46 C LIG 1 6.090 -1.311 1.557 0.00 0.00 +0.022 C ATOM 47 C LIG 1 6.397 -1.130 0.064 0.00 0.00 +0.074 C ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7