REMARK Name = BDB056632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.158 0.113 -0.789 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.300 0.799 -0.100 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.579 -0.088 0.115 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.831 -1.058 -1.043 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.572 -1.847 -1.426 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.934 -2.722 -2.646 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.524 -0.804 -1.806 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.021 -0.781 -2.929 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.962 1.396 1.271 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.346 2.716 1.574 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.088 3.268 2.831 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.450 2.503 3.804 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.132 3.181 5.352 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.077 1.190 3.531 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.341 0.638 2.276 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.838 0.738 0.387 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.464 0.657 1.642 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.602 1.417 1.915 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.351 1.306 3.461 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.135 2.264 0.949 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.524 2.355 -0.301 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.383 1.599 -0.580 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.103 0.864 -1.140 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.617 2.938 -0.891 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.432 2.146 -0.344 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.322 -0.087 -1.266 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 2.904 -0.777 0.274 0.00 0.00 -0.029 S ATOM 28 O LIG 1 3.648 0.248 0.985 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 1.797 -1.441 0.943 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.045 -2.073 -0.213 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 5.155 -1.463 -1.015 0.00 0.00 +0.010 C ATOM 32 C LIG 1 6.508 -2.133 -1.017 0.00 0.00 +0.005 C ATOM 33 C LIG 1 6.335 -0.798 -0.352 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.063 -2.744 -0.272 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 0.209 -3.520 -0.567 0.00 0.00 +0.306 C ATOM 36 O LIG 1 0.953 -3.349 -1.518 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.474 -4.452 0.380 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -0.133 -4.421 1.143 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11