REMARK Name = BDB061139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.706 0.004 -0.385 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.182 1.316 -0.622 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.257 2.341 -0.851 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.884 2.078 -0.841 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.417 0.778 -0.602 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.335 -0.261 -0.375 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.581 1.539 -0.615 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.130 1.977 -1.924 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.700 3.412 -1.869 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.760 3.591 -0.852 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.946 5.006 -0.544 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.493 2.790 0.364 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.022 2.352 0.542 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.976 0.498 -0.588 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.459 -0.749 -0.363 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.783 -0.708 -0.409 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.159 0.585 -0.662 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.027 1.363 -0.778 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.544 1.015 -0.769 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.452 -0.015 -0.637 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.074 -0.906 -0.330 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.863 2.187 -0.942 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.870 0.243 -0.506 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.689 -1.011 -0.772 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 9.205 -0.778 -0.786 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.856 -0.376 0.453 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.609 -1.210 1.628 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.441 -0.699 2.816 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.150 0.652 3.198 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.450 1.394 2.194 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.889 1.058 0.756 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.565 -2.310 0.071 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.706 -0.968 -0.178 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.640 -0.569 -0.259 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.518 -2.930 0.211 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -8.322 -3.632 -1.220 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -7.115 -3.684 -0.326 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.931 -2.980 -0.617 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -5.839 -2.062 -2.088 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -4.838 -3.050 0.264 0.00 0.00 +0.057 A ATOM 41 C LIG 1 -4.906 -3.861 1.410 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -6.046 -4.612 1.684 0.00 0.00 +0.061 A ATOM 43 C LIG 1 -7.152 -4.473 0.832 0.00 0.00 +0.148 A ATOM 44 F LIG 1 -8.275 -5.147 1.133 0.00 0.00 -0.203 F BRANCH 42 45 ATOM 45 N LIG 1 -6.155 -5.308 2.898 0.00 0.00 -0.356 N ATOM 46 H LIG 1 -5.276 -5.673 3.255 0.00 0.00 +0.142 HD ATOM 47 H LIG 1 -6.896 -6.007 2.888 0.00 0.00 +0.142 HD ENDBRANCH 42 45 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 10