REMARK Name = BDB011316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.702 -0.787 0.090 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.709 0.118 0.473 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.491 -0.486 0.231 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.924 -0.135 0.365 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.551 -1.435 -0.068 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.562 -2.390 -0.451 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.684 -3.534 -0.855 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.296 -1.746 -0.240 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.075 -1.960 -0.340 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.931 -1.664 -0.027 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.792 -0.810 0.564 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.162 -1.026 0.617 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.994 -0.037 1.287 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.765 -2.159 0.067 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.973 -2.379 0.119 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.825 -3.107 -0.607 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.482 -4.514 -1.353 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.509 -2.853 -0.638 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.321 1.048 -0.506 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.290 0.974 -1.911 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.646 2.076 -2.692 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.034 3.263 -2.079 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.471 4.621 -3.040 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.066 3.360 -0.690 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.711 2.259 0.092 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.937 -0.982 1.225 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.147 -0.548 0.137 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.754 0.072 -0.963 0.00 0.00 +0.040 A ATOM 29 C LIG 1 5.133 0.280 -0.968 0.00 0.00 +0.089 A ATOM 30 C LIG 1 5.918 -0.115 0.115 0.00 0.00 +0.030 A ATOM 31 C LIG 1 5.319 -0.751 1.206 0.00 0.00 +0.048 A BRANCH 29 32 ATOM 32 S LIG 1 5.878 1.105 -2.353 0.00 0.00 -0.006 S ATOM 33 O LIG 1 7.212 1.511 -1.954 0.00 0.00 -0.170 OA ATOM 34 O LIG 1 4.918 2.080 -2.835 0.00 0.00 -0.170 OA ATOM 35 C LIG 1 6.032 -0.180 -3.564 0.00 0.00 +0.200 C ENDBRANCH 29 32 BRANCH 26 37 ATOM 36 C LIG 1 4.045 -2.143 3.311 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.268 -1.590 2.257 0.00 0.00 -0.494 OA ENDBRANCH 26 37 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 0.856 1.464 1.028 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.262 2.492 -0.026 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.743 1.541 2.271 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6