REMARK Name = BDB030574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.116 -1.070 -0.786 0.00 0.00 +0.159 A ATOM 2 C LIG 1 0.232 -0.797 -0.576 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.667 -0.443 0.646 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.108 -0.913 -1.652 0.00 0.00 +0.163 A ATOM 5 N LIG 1 0.650 -1.260 -2.874 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.665 -1.487 -2.986 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.574 -1.416 -2.003 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.017 -0.909 0.288 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.606 -1.310 1.129 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.395 -1.340 0.063 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -6.680 0.231 1.047 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -6.541 -0.951 0.172 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -5.602 -0.787 -1.043 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -4.224 -0.240 -0.633 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -4.403 1.008 0.250 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.363 0.777 1.421 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 -6.215 0.081 -2.002 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -5.580 0.213 -2.728 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -7.543 1.266 0.411 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -8.423 1.625 2.663 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -8.662 2.236 3.431 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.961 0.743 2.859 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -8.105 2.220 1.472 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -8.312 3.414 1.282 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 2.495 -0.625 -1.484 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 3.251 -0.334 -2.728 0.00 0.00 +0.075 C ATOM 27 C LIG 1 3.046 0.967 -3.460 0.00 0.00 +0.024 C ATOM 28 C LIG 1 4.341 0.704 -2.755 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 3.136 -1.608 -0.590 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 4.332 -1.011 0.122 0.00 0.00 -0.030 A ATOM 31 C LIG 1 5.628 -1.483 -0.130 0.00 0.00 +0.007 A ATOM 32 C LIG 1 6.731 -0.933 0.533 0.00 0.00 +0.028 A ATOM 33 C LIG 1 6.550 0.099 1.463 0.00 0.00 +0.065 A ATOM 34 C LIG 1 5.255 0.574 1.718 0.00 0.00 +0.028 A ATOM 35 C LIG 1 4.158 0.022 1.052 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 N LIG 1 7.654 0.678 2.151 0.00 0.00 -0.240 N ATOM 37 N LIG 1 7.471 1.673 3.060 0.00 0.00 -0.175 NA ATOM 38 C LIG 1 8.694 1.968 3.497 0.00 0.00 +0.135 A ATOM 39 C LIG 1 9.684 1.181 2.894 0.00 0.00 +0.041 A ATOM 40 C LIG 1 8.993 0.360 2.035 0.00 0.00 +0.114 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11