REMARK Name = BDB048419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.232 0.788 -0.587 0.00 0.00 +0.027 A ATOM 2 S LIG 1 -1.445 -0.410 -0.762 0.00 0.00 -0.093 S ATOM 3 C LIG 1 -2.633 0.583 -0.028 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.110 1.807 0.342 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.727 1.923 0.027 0.00 0.00 +0.015 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.163 0.528 -1.069 0.00 0.00 +0.271 C BRANCH 6 7 ATOM 7 O LIG 1 1.894 0.050 0.059 0.00 0.00 -0.487 OA BRANCH 7 11 ATOM 8 C LIG 1 5.916 -1.062 -0.280 0.00 0.00 -0.032 A ATOM 9 C LIG 1 5.190 -1.194 0.914 0.00 0.00 +0.008 A ATOM 10 C LIG 1 3.849 -0.809 0.977 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.204 -0.284 -0.144 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.918 -0.140 -1.334 0.00 0.00 +0.046 A ATOM 13 C LIG 1 5.264 -0.525 -1.400 0.00 0.00 +0.008 A BRANCH 8 14 ATOM 14 C LIG 1 7.378 -1.481 -0.378 0.00 0.00 +0.104 C BRANCH 14 17 ATOM 15 C LIG 1 9.736 0.894 2.072 0.00 0.00 +0.106 C ATOM 16 C LIG 1 8.910 0.051 1.207 0.00 0.00 -0.105 C ATOM 17 C LIG 1 8.224 -0.635 0.497 0.00 0.00 -0.094 C ENDBRANCH 14 17 BRANCH 14 18 ATOM 18 C LIG 1 7.547 -2.966 -0.033 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 8.888 -3.472 -0.485 0.00 0.00 +0.306 C ATOM 20 O LIG 1 9.461 -3.198 -1.525 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 9.428 -4.353 0.380 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 10.279 -4.606 -0.034 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 8 14 ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 23 ATOM 23 C LIG 1 -4.044 0.084 0.161 0.00 0.00 +0.147 C BRANCH 23 24 ATOM 24 N LIG 1 -5.074 0.871 -0.559 0.00 0.00 -0.322 N ATOM 25 C LIG 1 -6.369 0.700 -0.006 0.00 0.00 +0.075 A ATOM 26 C LIG 1 -7.401 0.063 -0.729 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -8.670 -0.119 -0.145 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -8.929 0.312 1.154 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.930 0.952 1.879 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -7.193 -0.411 -2.146 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -5.723 -0.448 -2.541 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -6.677 1.163 1.296 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -5.027 0.800 -2.025 0.00 0.00 +0.106 C BRANCH 32 34 ATOM 34 O LIG 1 -5.750 1.832 2.061 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -5.704 3.204 1.668 0.00 0.00 +0.277 C ENDBRANCH 32 34 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 11