REMARK Name = BDB047752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.535 -1.232 -1.277 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.503 -0.799 -0.368 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.301 0.422 0.280 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.182 1.214 0.039 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.225 0.786 -0.893 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.874 1.648 -1.084 0.00 0.00 +0.135 A ATOM 7 N LIG 1 0.997 2.797 -0.394 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.021 3.097 0.467 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.067 2.361 0.712 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.416 -0.450 -1.554 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.203 -3.504 -1.230 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.692 -2.396 -1.986 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 1.873 1.282 -2.019 0.00 0.00 -0.278 N ATOM 14 H LIG 1 1.457 1.058 -2.915 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.093 1.855 -2.156 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.079 2.416 -0.852 0.00 0.00 -0.057 S ATOM 17 C LIG 1 5.320 2.836 -1.953 0.00 0.00 +0.020 A ATOM 18 C LIG 1 4.925 2.500 -3.230 0.00 0.00 +0.124 A ATOM 19 N LIG 1 3.669 1.938 -3.338 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 6.594 3.457 -1.492 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 7.650 2.382 -1.309 0.00 0.00 +0.218 C ATOM 22 N LIG 1 7.540 1.677 -0.127 0.00 0.00 -0.315 N ATOM 23 H LIG 1 6.880 1.999 0.570 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 8.519 2.170 -2.151 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 8.492 0.653 0.243 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 7.903 -0.342 1.243 0.00 0.00 +0.022 C BRANCH 26 27 ATOM 27 C LIG 1 6.684 -1.132 0.727 0.00 0.00 -0.016 C ATOM 28 C LIG 1 7.022 -1.996 -0.488 0.00 0.00 +0.007 C ATOM 29 C LIG 1 6.127 -2.011 1.849 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 30 ATOM 30 O LIG 1 -3.579 -1.626 -0.196 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.618 -1.255 0.713 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 -5.642 -0.360 0.017 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -6.736 0.146 0.963 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -7.466 -0.919 1.664 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -8.325 -1.732 0.771 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -9.598 -1.012 0.295 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -10.375 -0.542 1.404 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -9.598 0.332 2.230 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -8.324 -0.367 2.739 0.00 0.00 +0.112 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 13