REMARK Name = BDB010917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 1.546 0.498 0.00 0.00 +0.118 A ATOM 2 C LIG 1 0.621 0.514 -0.198 0.00 0.00 +0.117 A ATOM 3 C LIG 1 1.805 1.091 -0.631 0.00 0.00 +0.089 A ATOM 4 C LIG 1 2.764 0.382 -1.363 0.00 0.00 -0.005 A ATOM 5 C LIG 1 2.425 -0.959 -1.605 0.00 0.00 +0.039 A ATOM 6 C LIG 1 1.220 -1.498 -1.139 0.00 0.00 +0.145 A ATOM 7 N LIG 1 1.750 2.377 -0.175 0.00 0.00 -0.275 N ATOM 8 H LIG 1 2.446 3.104 -0.295 0.00 0.00 +0.189 HD ATOM 9 N LIG 1 0.303 -0.783 -0.437 0.00 0.00 -0.239 NA ATOM 10 N LIG 1 0.640 2.683 0.514 0.00 0.00 -0.171 NA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.659 0.471 1.306 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -2.378 0.569 0.710 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -1.399 1.478 1.144 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.710 2.331 2.208 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -2.955 2.263 2.827 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.909 1.345 2.382 0.00 0.00 +0.004 A BRANCH 11 20 ATOM 17 C LIG 1 -6.642 -3.140 0.353 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -5.670 -2.494 1.326 0.00 0.00 -0.012 C ATOM 19 C LIG 1 -4.291 -2.085 0.772 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -4.743 -0.582 0.748 0.00 0.00 +0.056 C ATOM 21 C LIG 1 -5.927 -1.015 1.677 0.00 0.00 +0.022 C BRANCH 20 22 ATOM 22 C LIG 1 -5.245 -0.106 -0.685 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -5.884 1.063 -1.002 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -6.250 2.142 -0.128 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.098 1.024 -2.345 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -5.622 -0.096 -2.834 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.075 -0.804 -1.790 0.00 0.00 -0.134 NA ENDBRANCH 20 22 ENDBRANCH 11 20 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 C LIG 1 0.938 -2.970 -1.423 0.00 0.00 +0.434 C ATOM 29 F LIG 1 1.011 -3.268 -2.754 0.00 0.00 -0.164 F ATOM 30 F LIG 1 -0.288 -3.399 -1.013 0.00 0.00 -0.164 F ATOM 31 F LIG 1 1.841 -3.797 -0.817 0.00 0.00 -0.164 F ENDBRANCH 6 28 BRANCH 4 32 ATOM 32 C LIG 1 4.071 0.951 -1.859 0.00 0.00 +0.121 C BRANCH 32 33 ATOM 33 N LIG 1 5.237 0.296 -1.257 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 5.328 0.523 0.198 0.00 0.00 +0.088 C ATOM 35 C LIG 1 6.766 0.474 0.758 0.00 0.00 +0.000 C ATOM 36 C LIG 1 6.758 0.203 2.261 0.00 0.00 +0.009 C ATOM 37 C LIG 1 7.597 -0.565 0.007 0.00 0.00 +0.006 C ATOM 38 C LIG 1 7.619 -0.264 -1.494 0.00 0.00 +0.016 C ATOM 39 C LIG 1 6.476 0.649 -1.949 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 6