REMARK Name = BDB049116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.442 2.135 -0.101 0.00 0.00 +0.111 A ATOM 2 N LIG 1 1.194 1.170 -1.058 0.00 0.00 -0.323 N ATOM 3 C LIG 1 2.254 0.286 -1.057 0.00 0.00 +0.069 A ATOM 4 C LIG 1 3.111 0.784 -0.083 0.00 0.00 +0.090 A ATOM 5 C LIG 1 4.318 0.120 0.186 0.00 0.00 +0.038 A ATOM 6 C LIG 1 4.647 -1.044 -0.533 0.00 0.00 -0.014 A ATOM 7 C LIG 1 3.751 -1.522 -1.505 0.00 0.00 +0.011 A ATOM 8 C LIG 1 2.544 -0.870 -1.790 0.00 0.00 +0.028 A ATOM 9 N LIG 1 2.599 1.917 0.491 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.902 -1.760 -0.250 0.00 0.00 +0.001 A ATOM 11 C LIG 1 6.998 -1.774 -1.134 0.00 0.00 +0.049 A ATOM 12 CL LIG 1 6.973 -0.921 -2.641 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 8.167 -2.476 -0.814 0.00 0.00 +0.020 A ATOM 14 C LIG 1 8.262 -3.171 0.390 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.191 -3.166 1.278 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.024 -2.467 0.961 0.00 0.00 +0.010 A ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 0.527 3.271 0.230 0.00 0.00 +0.074 C BRANCH 17 19 ATOM 18 C LIG 1 -1.236 4.116 1.820 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.261 2.991 1.510 0.00 0.00 +0.004 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 2 20 ATOM 20 C LIG 1 0.053 1.115 -1.964 0.00 0.00 +0.158 C BRANCH 20 21 ATOM 21 C LIG 1 -1.219 0.683 -1.278 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -2.377 1.466 -1.388 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -3.567 1.070 -0.769 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.633 -0.125 -0.038 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -2.477 -0.911 0.061 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -1.287 -0.517 -0.556 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 -4.877 -0.530 0.631 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -5.998 -1.048 -0.051 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -7.168 -1.374 0.659 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -7.234 -1.194 2.041 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.134 -0.689 2.725 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.970 -0.361 2.027 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 -5.965 -1.300 -1.516 0.00 0.00 +0.337 C ATOM 34 O LIG 1 -5.012 -1.630 -2.194 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -7.176 -1.111 -2.076 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -7.017 -1.294 -3.026 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 8