REMARK Name = BDB008128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.915 -1.016 0.593 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.236 -0.412 -0.450 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -0.184 0.602 -0.404 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.604 -2.135 1.001 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.008 -0.152 1.274 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.781 -1.001 2.183 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -2.417 -1.110 3.119 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.675 -1.956 1.741 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -3.963 -2.037 0.547 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.232 -2.832 2.768 0.00 0.00 +0.092 A ATOM 11 C LIG 1 -4.044 -2.893 4.139 0.00 0.00 +0.060 A ATOM 12 CL LIG 1 -3.032 -1.891 5.098 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -4.808 -3.928 4.757 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -5.559 -4.634 3.848 0.00 0.00 +0.047 A ATOM 15 S LIG 1 -5.348 -4.049 2.261 0.00 0.00 -0.091 S ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.853 0.679 0.289 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 -5.871 3.078 2.259 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -6.234 1.944 1.536 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -5.256 1.175 0.895 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.904 1.530 0.968 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -3.544 2.673 1.690 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.523 3.438 2.329 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 -6.721 3.911 2.934 0.00 0.00 -0.492 OA BRANCH 23 25 ATOM 24 C LIG 1 -8.856 4.626 3.712 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -8.109 3.583 2.900 0.00 0.00 +0.225 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C LIG 1 1.004 -1.031 -0.971 0.00 0.00 +0.192 C BRANCH 26 27 ATOM 27 C LIG 1 2.163 -0.356 -0.216 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.316 -1.097 -0.117 0.00 0.00 -0.310 N ATOM 29 H LIG 1 3.417 -1.933 -0.681 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.045 0.781 0.244 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.511 -0.576 0.507 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 5.444 0.017 -0.516 0.00 0.00 -0.030 A ATOM 33 C LIG 1 6.457 -0.759 -1.095 0.00 0.00 +0.005 A ATOM 34 C LIG 1 7.309 -0.211 -2.057 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.153 1.119 -2.471 0.00 0.00 -0.034 A ATOM 36 C LIG 1 6.139 1.894 -1.893 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.291 1.347 -0.927 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 8.087 1.719 -3.490 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 9.273 2.278 -2.854 0.00 0.00 -0.326 NA ATOM 40 H LIG 1 8.980 2.954 -2.150 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 9.747 1.537 -2.338 0.00 0.00 +0.119 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 1.128 -0.782 -2.490 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 C LIG 1 2.231 -1.591 -3.138 0.00 0.00 -0.017 A ATOM 44 C LIG 1 2.111 -2.981 -3.298 0.00 0.00 +0.006 A ATOM 45 C LIG 1 3.147 -3.725 -3.863 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.316 -3.091 -4.276 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.446 -1.711 -4.131 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.411 -0.965 -3.565 0.00 0.00 +0.006 A ENDBRANCH 42 43 BRANCH 42 49 ATOM 49 O LIG 1 -0.104 -1.124 -3.145 0.00 0.00 -0.385 OA ATOM 50 H LIG 1 -0.818 -0.946 -2.505 0.00 0.00 +0.210 HD ENDBRANCH 42 49 ENDBRANCH 26 42 ENDBRANCH 2 26 TORSDOF 16