REMARK Name = BDB023721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.529 0.500 -1.107 0.00 0.00 +0.227 C ATOM 2 N LIG 1 1.244 -0.727 -1.674 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.007 -0.950 -2.397 0.00 0.00 +0.145 C ATOM 4 C LIG 1 0.220 -2.232 -3.189 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.228 -3.008 -2.344 0.00 0.00 +0.134 C ATOM 6 C LIG 1 2.088 -1.911 -1.712 0.00 0.00 +0.139 C ATOM 7 O LIG 1 0.679 1.397 -1.111 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.154 -1.043 -1.397 0.00 0.00 +0.159 C ATOM 9 N LIG 1 -1.878 0.068 -1.062 0.00 0.00 -0.282 N ATOM 10 H LIG 1 -1.284 0.875 -0.859 0.00 0.00 +0.152 HD ATOM 11 C LIG 1 -2.753 -0.334 0.021 0.00 0.00 +0.256 C ATOM 12 O LIG 1 -2.513 -1.766 0.148 0.00 0.00 -0.356 OA ATOM 13 N LIG 1 -1.470 -2.139 -0.766 0.00 0.00 -0.069 NA BRANCH 11 14 ATOM 14 C LIG 1 -4.233 -0.173 -0.350 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.657 0.569 -1.469 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -6.015 0.710 -1.765 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.975 0.117 -0.949 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.580 -0.618 0.166 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.223 -0.761 0.463 0.00 0.00 +0.010 A ENDBRANCH 11 14 BRANCH 11 20 ATOM 20 C LIG 1 -2.365 0.421 1.296 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -1.572 -0.179 2.289 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -1.203 0.528 3.435 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.607 1.849 3.606 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.380 2.469 2.629 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.751 1.764 1.482 0.00 0.00 +0.010 A ENDBRANCH 11 20 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 2.000 -3.901 -3.134 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 2.285 -3.442 -3.942 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 2.927 0.701 -0.489 0.00 0.00 +0.146 C BRANCH 28 33 ATOM 29 C LIG 1 3.544 -1.729 3.973 0.00 0.00 +0.069 C ATOM 30 C LIG 1 3.140 -0.861 2.844 0.00 0.00 +0.081 A ATOM 31 N LIG 1 2.182 0.056 3.010 0.00 0.00 -0.083 NA ATOM 32 O LIG 1 2.036 0.678 1.783 0.00 0.00 -0.359 OA ATOM 33 C LIG 1 2.911 0.135 0.893 0.00 0.00 +0.150 A ATOM 34 C LIG 1 3.639 -0.846 1.524 0.00 0.00 +0.071 A ENDBRANCH 28 33 BRANCH 28 35 ATOM 35 C LIG 1 3.353 2.196 -0.502 0.00 0.00 +0.002 C ATOM 36 C LIG 1 4.698 2.424 0.204 0.00 0.00 +0.008 C ATOM 37 C LIG 1 3.472 2.721 -1.942 0.00 0.00 +0.008 C ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 7