REMARK Name = BDB013360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.335 0.135 -4.511 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.047 -0.446 -3.108 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.764 0.224 -2.596 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.237 0.282 -3.314 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.767 0.767 -1.318 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.688 0.321 -0.240 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.942 -0.449 -0.742 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.236 -0.087 -2.199 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.977 -0.500 0.837 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.116 -0.141 2.188 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.468 -0.865 3.192 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.317 -1.964 2.855 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.131 -2.847 4.086 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.452 -2.350 1.525 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.196 -1.625 0.521 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -4.155 -0.225 0.156 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.621 -1.277 0.962 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.718 -1.090 1.804 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.273 -2.392 2.783 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.365 0.141 1.860 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.910 1.194 1.069 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.813 1.014 0.223 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.336 1.725 -1.003 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -0.205 2.912 -0.227 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.027 3.118 1.259 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.684 4.019 0.288 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.585 1.006 -0.441 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 2.826 1.757 -0.708 0.00 0.00 -0.192 NA ATOM 29 H LIG 1 3.113 1.851 -1.683 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.101 1.615 0.380 0.00 0.00 +0.034 S ATOM 31 O LIG 1 5.181 2.371 -0.218 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 3.570 1.938 1.686 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.481 -0.144 0.289 0.00 0.00 +0.220 C BRANCH 33 34 ATOM 34 C LIG 1 5.609 -0.462 1.234 0.00 0.00 -0.025 A ATOM 35 C LIG 1 6.944 -0.344 0.819 0.00 0.00 +0.005 A ATOM 36 C LIG 1 7.986 -0.640 1.699 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.707 -1.053 3.000 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.385 -1.167 3.425 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.341 -0.872 2.548 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -1.759 -1.956 -3.223 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -2.960 -2.777 -3.598 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -3.435 -2.903 -4.713 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.525 -3.379 -2.535 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.286 -3.871 -2.914 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 12