REMARK Name = BDB053556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.899 -0.525 3.109 0.00 0.00 +0.100 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.919 -1.238 2.290 0.00 0.00 +0.086 A ATOM 3 C LIG 1 -2.084 -2.585 2.049 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -1.375 -3.813 2.446 0.00 0.00 +0.088 C ATOM 5 O LIG 1 -3.174 -2.736 1.241 0.00 0.00 -0.440 OA ATOM 6 C LIG 1 -3.643 -1.458 1.032 0.00 0.00 +0.234 A ATOM 7 N LIG 1 -2.924 -0.541 1.657 0.00 0.00 -0.213 NA BRANCH 6 8 ATOM 8 C LIG 1 -4.797 -1.181 0.221 0.00 0.00 +0.075 A ATOM 9 S LIG 1 -5.390 0.406 -0.012 0.00 0.00 -0.084 S ATOM 10 C LIG 1 -6.667 -0.124 -1.029 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -6.642 -1.499 -1.172 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -5.567 -2.105 -0.459 0.00 0.00 +0.021 A BRANCH 10 13 ATOM 13 C LIG 1 -7.622 0.839 -1.595 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -7.196 2.044 -2.174 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -8.119 2.941 -2.719 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -9.479 2.644 -2.695 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -9.919 1.450 -2.127 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -8.996 0.553 -1.583 0.00 0.00 +0.009 A ENDBRANCH 10 13 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 0.533 -0.708 2.606 0.00 0.00 +0.235 C BRANCH 19 20 ATOM 20 O LIG 1 0.690 -0.029 1.360 0.00 0.00 -0.492 OA BRANCH 20 24 ATOM 21 C LIG 1 4.282 -0.212 -0.768 0.00 0.00 -0.044 A ATOM 22 C LIG 1 4.220 -0.796 0.503 0.00 0.00 +0.007 A ATOM 23 C LIG 1 3.038 -0.759 1.252 0.00 0.00 +0.046 A ATOM 24 C LIG 1 1.901 -0.140 0.736 0.00 0.00 +0.121 A ATOM 25 C LIG 1 1.960 0.447 -0.529 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.138 0.412 -1.278 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 5.565 -0.240 -1.571 0.00 0.00 +0.078 C BRANCH 27 28 ATOM 28 C LIG 1 6.670 0.710 -1.074 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 C LIG 1 6.121 2.141 -1.041 0.00 0.00 +0.334 C ATOM 30 O LIG 1 5.745 2.776 -2.017 0.00 0.00 -0.248 OA BRANCH 29 31 ATOM 31 O LIG 1 6.064 2.693 0.186 0.00 0.00 -0.479 OA ATOM 32 H LIG 1 5.628 3.558 0.047 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 O LIG 1 7.201 0.200 0.151 0.00 0.00 -0.365 OA BRANCH 33 35 ATOM 34 C LIG 1 9.104 1.715 0.481 0.00 0.00 +0.034 C ATOM 35 C LIG 1 8.618 0.292 0.276 0.00 0.00 +0.157 C ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12