REMARK Name = BDB051781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.576 0.510 0.868 0.00 0.00 +0.236 C ATOM 2 N LIG 1 -3.495 -0.357 1.015 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -2.309 0.150 1.706 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -1.269 0.659 0.697 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -0.963 -0.354 -0.332 0.00 0.00 -0.294 N ATOM 6 C LIG 1 0.254 -0.453 -1.006 0.00 0.00 +0.249 C ATOM 7 O LIG 1 0.468 -1.266 -1.902 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.127 -1.017 -0.941 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -3.172 -1.457 0.098 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -4.526 1.653 1.341 0.00 0.00 -0.274 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.374 0.410 -0.602 0.00 0.00 +0.072 A ATOM 12 C LIG 1 1.339 1.780 -0.845 0.00 0.00 +0.135 A ATOM 13 F LIG 1 0.272 2.350 -1.422 0.00 0.00 -0.205 F ATOM 14 C LIG 1 2.414 2.584 -0.481 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.539 2.012 0.118 0.00 0.00 +0.007 A ATOM 16 C LIG 1 3.597 0.627 0.350 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.508 -0.174 -0.026 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 4.830 0.008 0.971 0.00 0.00 +0.092 C BRANCH 18 19 ATOM 19 C LIG 1 6.027 -0.134 0.026 0.00 0.00 +0.069 A ATOM 20 C LIG 1 7.403 -0.257 0.627 0.00 0.00 -0.019 A ATOM 21 C LIG 1 7.522 -0.321 2.121 0.00 0.00 +0.046 C ATOM 22 C LIG 1 8.436 -0.331 -0.235 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.891 -0.415 0.123 0.00 0.00 +0.050 C ATOM 24 C LIG 1 8.171 -0.337 -1.703 0.00 0.00 +0.268 A ATOM 25 O LIG 1 9.081 -0.402 -2.523 0.00 0.00 -0.266 OA ATOM 26 N LIG 1 6.859 -0.281 -2.081 0.00 0.00 -0.243 N ATOM 27 H LIG 1 6.660 -0.291 -3.076 0.00 0.00 +0.192 HD ATOM 28 N LIG 1 5.794 -0.169 -1.251 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 29 ATOM 29 C LIG 1 -5.863 0.037 0.120 0.00 0.00 +0.096 C ATOM 30 C LIG 1 -6.447 -1.244 0.756 0.00 0.00 +0.031 C ATOM 31 C LIG 1 -7.944 -1.238 0.438 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -8.299 0.203 0.089 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -7.040 1.007 0.386 0.00 0.00 +0.031 C BRANCH 29 35 ATOM 34 C LIG 1 -5.192 1.025 -2.045 0.00 0.00 +0.102 C ATOM 35 N LIG 1 -5.610 -0.176 -1.330 0.00 0.00 -0.306 NA ATOM 36 H LIG 1 -6.454 -0.539 -1.773 0.00 0.00 +0.123 HD ENDBRANCH 29 35 ENDBRANCH 1 29 TORSDOF 5