REMARK Name = BDB040094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.212 1.075 -0.582 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.960 -0.184 -1.179 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.651 -0.631 -1.454 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.602 0.218 -1.117 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.872 0.034 -1.285 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.432 1.282 -0.775 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.428 2.134 -0.306 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.487 3.234 0.211 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.853 1.455 -0.537 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.130 1.908 -0.261 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.828 1.547 -0.791 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.733 0.582 -1.268 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.136 0.772 -1.297 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.606 2.010 -0.831 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.733 2.992 -0.366 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.357 2.757 -0.344 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.131 -0.395 -1.798 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -7.355 0.080 -2.656 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -7.150 -1.141 -3.574 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.917 -2.213 -3.275 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -7.307 -0.909 -4.896 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.695 -1.199 -3.073 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.562 -1.268 -0.591 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -5.401 -1.906 0.099 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -4.946 -1.588 1.353 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.488 -0.623 2.272 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -3.842 -2.355 1.563 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -3.628 -3.110 0.511 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -4.612 -2.833 -0.407 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.393 -1.978 -2.078 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.609 -1.890 -3.187 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.525 -2.625 -2.467 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.750 -2.820 -1.226 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.633 1.532 -0.307 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 35 C LIG 1 5.571 -0.198 1.235 0.00 0.00 +0.073 C ATOM 36 N LIG 1 5.178 1.213 1.012 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 4.463 1.810 2.140 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.232 1.636 3.471 0.00 0.00 +0.096 C ATOM 39 N LIG 1 5.759 0.291 3.739 0.00 0.00 -0.313 NA ATOM 40 H LIG 1 5.458 -0.027 4.659 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 5.340 -0.665 2.712 0.00 0.00 +0.100 C BRANCH 35 43 ATOM 42 C LIG 1 7.435 -1.885 0.711 0.00 0.00 +0.009 C ATOM 43 C LIG 1 7.030 -0.406 0.721 0.00 0.00 +0.001 C ATOM 44 C LIG 1 8.088 0.412 1.468 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 8