REMARK Name = BDB044985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.110 0.373 0.344 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.470 -0.184 0.045 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.484 0.795 -0.623 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.248 2.232 -0.172 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.811 2.674 -0.455 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.652 4.117 0.077 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.144 1.760 0.316 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.152 2.251 0.834 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.462 -1.474 -0.777 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.127 -2.620 -0.304 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.162 -3.794 -1.061 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.544 -3.833 -2.307 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.586 -5.280 -3.237 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.902 -2.705 -2.807 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.873 -1.530 -2.051 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.939 0.385 -0.386 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.715 -0.063 -1.468 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.038 -0.460 -1.272 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.971 -1.009 -2.610 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.609 -0.417 -0.004 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.851 0.026 1.079 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.525 0.423 0.891 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.911 -0.433 1.119 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 -0.190 0.423 3.313 0.00 0.00 +0.012 C ATOM 25 C LIG 1 0.528 -0.760 2.628 0.00 0.00 -0.018 C ATOM 26 C LIG 1 1.832 -0.999 3.440 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -0.333 -2.025 2.788 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 1.533 -1.618 0.359 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 2.660 -1.109 -0.943 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.252 -2.298 -1.520 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.007 -0.133 -1.790 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 N LIG 1 3.877 -0.319 -0.070 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 4.539 0.804 -0.804 0.00 0.00 +0.124 C ATOM 34 C LIG 1 5.790 1.289 -0.052 0.00 0.00 +0.098 C ATOM 35 N LIG 1 6.831 0.258 0.118 0.00 0.00 -0.313 NA ATOM 36 H LIG 1 7.331 0.444 0.987 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 6.253 -1.096 0.147 0.00 0.00 +0.098 C ATOM 38 C LIG 1 4.824 -1.168 0.712 0.00 0.00 +0.124 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -0.379 2.623 -1.934 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -1.242 3.444 -2.849 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.138 4.639 -3.066 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.222 2.725 -3.427 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.690 3.375 -3.994 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10