REMARK Name = BDB013607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.612 0.829 -2.121 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.418 0.365 -1.553 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.740 1.166 -1.482 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.710 2.460 -2.032 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.910 3.365 -2.016 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.479 2.920 -2.620 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.623 2.118 -2.663 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.865 -0.041 -2.170 0.00 0.00 +0.060 C BRANCH 8 13 ATOM 9 C LIG 1 3.879 -1.570 1.801 0.00 0.00 +0.017 A ATOM 10 C LIG 1 4.380 -0.336 1.371 0.00 0.00 +0.015 A ATOM 11 C LIG 1 4.074 0.178 0.096 0.00 0.00 -0.046 A ATOM 12 C LIG 1 4.628 1.529 -0.274 0.00 0.00 +0.044 C ATOM 13 C LIG 1 3.259 -0.576 -0.782 0.00 0.00 -0.037 A ATOM 14 C LIG 1 2.769 -1.820 -0.332 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.071 -2.311 0.942 0.00 0.00 +0.011 A BRANCH 9 17 ATOM 16 C LIG 1 3.545 -3.271 3.717 0.00 0.00 +0.091 C ATOM 17 C LIG 1 4.229 -2.044 3.173 0.00 0.00 +0.160 C ATOM 18 O LIG 1 5.068 -1.437 3.837 0.00 0.00 -0.292 OA ENDBRANCH 9 17 ENDBRANCH 8 13 BRANCH 8 19 ATOM 19 C LIG 1 2.741 -1.147 -3.236 0.00 0.00 +0.133 C BRANCH 19 20 ATOM 20 C LIG 1 2.934 -0.582 -4.620 0.00 0.00 +0.306 C ATOM 21 O LIG 1 2.025 -0.287 -5.379 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 4.235 -0.422 -4.957 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 4.871 -0.726 -4.281 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -1.968 0.564 -0.826 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 N LIG 1 -1.671 0.077 0.544 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 -2.241 -1.452 0.954 0.00 0.00 +0.065 S ATOM 27 O LIG 1 -1.908 -2.340 -0.142 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 -1.805 -1.755 2.301 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 -4.007 -1.300 0.998 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -4.677 -0.101 1.254 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -6.075 -0.075 1.155 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -6.798 -1.227 0.841 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.128 -2.422 0.605 0.00 0.00 +0.002 A ATOM 34 O LIG 1 -4.137 1.119 1.551 0.00 0.00 -0.486 OA ATOM 35 C LIG 1 -3.001 1.100 2.425 0.00 0.00 +0.186 C ATOM 36 C LIG 1 -3.088 2.352 3.296 0.00 0.00 +0.053 C ATOM 37 C LIG 1 -4.736 -2.459 0.676 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -1.710 1.127 1.594 0.00 0.00 +0.154 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8