REMARK Name = BDB033355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.517 0.293 -2.383 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.725 -0.189 -3.528 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.292 -0.590 -3.164 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.410 0.576 -2.469 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.960 1.673 -3.415 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.164 1.647 -2.628 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.897 0.319 -2.144 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.404 1.077 -1.268 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.831 1.405 -1.711 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.420 2.097 -3.099 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.585 1.854 -2.377 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.766 2.312 -2.930 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.826 3.009 -4.080 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.648 3.226 -4.679 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.448 2.811 -4.246 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.564 1.162 -1.194 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.004 1.854 -0.087 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.992 1.279 0.721 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.489 1.969 1.829 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.923 3.190 2.171 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.378 3.850 3.245 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.893 3.745 1.416 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.429 3.077 0.281 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.665 0.049 0.295 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.330 -1.193 0.851 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.540 0.214 -0.556 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.126 -2.350 0.371 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.803 -3.108 1.517 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.298 -3.281 -0.518 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.207 -1.479 1.782 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -3.827 -1.163 1.205 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.392 -0.887 3.177 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.901 -0.813 -1.486 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.419 -0.879 1.051 0.00 0.00 +0.093 C ATOM 35 C LIG 1 5.063 -1.488 1.455 0.00 0.00 +0.179 C ATOM 36 O LIG 1 4.215 -1.696 0.325 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 3.893 -0.466 -0.349 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.178 0.181 -0.869 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.169 0.417 0.272 0.00 0.00 +0.024 C BRANCH 34 40 ATOM 40 N LIG 1 7.241 -0.716 2.259 0.00 0.00 -0.226 NA ATOM 41 H LIG 1 7.394 -1.656 2.611 0.00 0.00 +0.138 HD BRANCH 40 42 ATOM 42 S LIG 1 8.819 -0.102 2.198 0.00 0.00 +0.109 S ATOM 43 N LIG 1 9.529 -1.235 1.453 0.00 0.00 -0.227 NA ATOM 44 C LIG 1 10.255 -0.882 0.229 0.00 0.00 +0.183 C ATOM 45 O LIG 1 8.671 1.257 1.732 0.00 0.00 -0.232 OA BRANCH 42 47 ATOM 46 C LIG 1 9.474 -1.369 4.572 0.00 0.00 +0.020 C ATOM 47 C LIG 1 9.423 -0.026 3.871 0.00 0.00 +0.127 C ENDBRANCH 42 47 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11