REMARK Name = BDB062836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.229 -0.996 -3.107 0.00 0.00 +0.045 C ATOM 2 C LIG 1 1.315 -0.265 -2.156 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.194 -0.606 -0.788 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.297 0.115 0.035 0.00 0.00 -0.017 A ATOM 5 C LIG 1 0.127 -0.225 1.496 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -0.421 1.198 -0.519 0.00 0.00 +0.044 A ATOM 7 C LIG 1 -0.262 1.581 -1.861 0.00 0.00 -0.038 A ATOM 8 C LIG 1 -0.994 2.761 -2.439 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.600 0.833 -2.667 0.00 0.00 +0.009 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.347 1.975 0.337 0.00 0.00 +0.247 C ATOM 11 N LIG 1 -2.671 1.562 0.405 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -3.223 0.385 -0.283 0.00 0.00 +0.127 C ATOM 13 C LIG 1 -4.750 0.459 -0.480 0.00 0.00 +0.124 C ATOM 14 N LIG 1 -5.466 0.742 0.783 0.00 0.00 -0.324 N ATOM 15 C LIG 1 -4.683 1.376 1.861 0.00 0.00 +0.124 C ATOM 16 C LIG 1 -3.591 2.291 1.284 0.00 0.00 +0.127 C ATOM 17 O LIG 1 -0.896 2.942 0.944 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 -6.632 0.045 1.070 0.00 0.00 +0.075 A ATOM 19 C LIG 1 -7.760 -0.052 0.239 0.00 0.00 +0.215 A ATOM 20 N LIG 1 -8.896 -0.777 0.501 0.00 0.00 -0.234 NA ATOM 21 C LIG 1 -8.932 -1.439 1.668 0.00 0.00 +0.113 A ATOM 22 C LIG 1 -7.902 -1.406 2.584 0.00 0.00 +0.022 A ATOM 23 C LIG 1 -6.759 -0.661 2.279 0.00 0.00 +0.028 A BRANCH 19 24 ATOM 24 S LIG 1 -7.917 0.919 -1.256 0.00 0.00 +0.075 S ATOM 25 O LIG 1 -7.638 2.312 -0.978 0.00 0.00 -0.152 OA ATOM 26 O LIG 1 -7.276 0.212 -2.347 0.00 0.00 -0.152 OA BRANCH 24 27 ATOM 27 N LIG 1 -9.564 0.905 -1.640 0.00 0.00 -0.202 NA ATOM 28 H LIG 1 -9.716 0.401 -2.510 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 -9.938 1.851 -1.602 0.00 0.00 +0.144 HD ENDBRANCH 24 27 ENDBRANCH 19 24 ENDBRANCH 14 18 ENDBRANCH 6 10 BRANCH 3 30 ATOM 30 N LIG 1 1.980 -1.635 -0.209 0.00 0.00 -0.340 N ATOM 31 H LIG 1 1.952 -2.433 -0.842 0.00 0.00 +0.146 HD BRANCH 30 32 ATOM 32 C LIG 1 3.395 -1.266 0.046 0.00 0.00 +0.073 C ATOM 33 C LIG 1 4.179 -2.560 0.342 0.00 0.00 +0.041 C ATOM 34 C LIG 1 5.285 -2.362 1.375 0.00 0.00 +0.107 C ATOM 35 N LIG 1 5.904 -1.046 1.237 0.00 0.00 -0.329 N ATOM 36 C LIG 1 5.008 0.115 1.384 0.00 0.00 +0.107 C ATOM 37 C LIG 1 3.540 -0.274 1.200 0.00 0.00 +0.041 C BRANCH 35 38 ATOM 38 C LIG 1 7.136 -0.878 0.602 0.00 0.00 +0.047 A ATOM 39 C LIG 1 8.050 0.151 0.935 0.00 0.00 +0.073 A ATOM 40 C LIG 1 9.272 0.291 0.246 0.00 0.00 +0.021 A ATOM 41 C LIG 1 9.619 -0.588 -0.774 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.751 -1.617 -1.106 0.00 0.00 +0.002 A ATOM 43 C LIG 1 7.535 -1.758 -0.425 0.00 0.00 +0.024 A BRANCH 39 44 ATOM 44 C LIG 1 7.822 1.064 2.020 0.00 0.00 +0.101 C ATOM 45 N LIG 1 7.670 1.832 2.879 0.00 0.00 -0.191 NA ENDBRANCH 39 44 ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 3 30 TORSDOF 8