REMARK Name = BDB039323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.677 -3.326 4.900 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -1.499 -2.743 4.310 0.00 0.00 -0.333 N ATOM 3 C LIG 1 -1.476 -1.742 3.371 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -0.120 -1.534 3.119 0.00 0.00 +0.097 A ATOM 5 C LIG 1 0.274 -0.557 2.175 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.749 0.173 1.528 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.110 -0.044 1.798 0.00 0.00 -0.031 A ATOM 8 N LIG 1 0.644 -2.389 3.892 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 -2.491 -1.021 2.732 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -0.212 -3.096 4.590 0.00 0.00 +0.200 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.699 -0.325 1.890 0.00 0.00 -0.015 A ATOM 12 C LIG 1 2.172 -0.326 0.560 0.00 0.00 +0.014 A ATOM 13 C LIG 1 3.516 -0.091 0.320 0.00 0.00 -0.017 A ATOM 14 C LIG 1 4.256 -0.036 -0.974 0.00 0.00 +0.144 C ATOM 15 N LIG 1 5.633 0.175 -0.545 0.00 0.00 -0.282 N ATOM 16 C LIG 1 5.729 0.368 0.826 0.00 0.00 +0.248 C ATOM 17 O LIG 1 6.717 0.663 1.470 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 4.388 0.150 1.378 0.00 0.00 +0.042 A ATOM 19 C LIG 1 3.974 0.163 2.694 0.00 0.00 +0.014 A ATOM 20 C LIG 1 2.619 -0.081 2.941 0.00 0.00 +0.009 A BRANCH 15 21 ATOM 21 C LIG 1 6.715 0.531 -1.454 0.00 0.00 +0.163 C ATOM 22 C LIG 1 6.531 1.931 -2.066 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.694 2.751 -1.696 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 7.378 2.229 -3.109 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.236 3.144 -3.517 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 7.954 1.314 -3.954 0.00 0.00 +0.219 C ATOM 27 O LIG 1 8.348 1.642 -5.069 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 8.088 -0.097 -3.430 0.00 0.00 +0.098 C ATOM 29 C LIG 1 6.886 -0.483 -2.581 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 7 30 ATOM 30 C LIG 1 -3.171 0.766 1.087 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 N LIG 1 -3.964 -0.085 0.201 0.00 0.00 -0.312 NA ATOM 32 H LIG 1 -3.339 -0.538 -0.465 0.00 0.00 +0.122 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.975 0.698 -0.515 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -5.821 -0.216 -1.413 0.00 0.00 +0.051 C BRANCH 34 35 ATOM 35 C LIG 1 -6.848 0.563 -2.204 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -8.104 0.916 -1.684 0.00 0.00 +0.044 A ATOM 37 CL LIG 1 -8.593 0.470 -0.088 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -9.010 1.654 -2.453 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -8.674 2.051 -3.747 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -7.431 1.713 -4.273 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.524 0.976 -3.509 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 7