REMARK Name = BDB043793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.439 -1.659 0.741 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.860 -0.810 1.010 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.108 -1.791 1.019 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.452 -0.476 0.748 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.795 0.684 0.510 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.943 0.186 1.020 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 3.059 -0.239 2.003 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.098 -1.283 1.520 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.474 -2.664 1.248 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.510 -3.779 1.322 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.114 -3.889 2.723 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.141 -2.557 3.474 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.275 -1.375 2.522 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.405 0.566 -0.424 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 5.011 2.708 -1.701 0.00 0.00 -0.264 N ATOM 16 C LIG 1 5.526 2.267 -0.510 0.00 0.00 +0.403 C ATOM 17 O LIG 1 6.673 2.392 -0.116 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 4.549 1.625 0.200 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 3.295 1.818 -0.469 0.00 0.00 +0.225 C ATOM 20 C LIG 1 3.678 2.216 -1.884 0.00 0.00 +0.158 C BRANCH 15 21 ATOM 21 C LIG 1 5.789 3.328 -2.756 0.00 0.00 +0.114 C BRANCH 21 23 ATOM 22 C LIG 1 6.065 1.272 -4.243 0.00 0.00 +0.009 C ATOM 23 C LIG 1 6.773 2.383 -3.469 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.659 3.191 -4.422 0.00 0.00 +0.009 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 19 BRANCH 14 25 ATOM 25 O LIG 1 1.275 0.813 -1.282 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 0.534 1.137 -0.724 0.00 0.00 +0.210 HD ENDBRANCH 14 25 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -2.779 -1.083 0.829 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.994 -0.317 0.194 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.769 -1.542 1.663 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -3.665 -2.607 2.271 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -5.057 -0.697 1.669 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 -4.719 0.717 1.499 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -3.755 1.017 1.580 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -5.618 1.710 1.736 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -6.807 1.542 1.945 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.965 2.892 1.705 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.679 4.139 1.904 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -6.735 4.357 0.813 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -4.604 5.228 1.771 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -6.283 4.215 3.310 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -6.068 -1.239 0.639 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -5.594 -1.233 -0.798 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -5.620 -0.055 -1.556 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.155 -0.049 -2.872 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.665 -1.220 -3.445 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.647 -2.401 -2.706 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.112 -2.408 -1.390 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -1.246 -2.493 -0.534 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -1.724 -3.910 -0.466 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -2.544 -4.437 0.505 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -2.951 -3.947 1.297 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -2.754 -5.752 0.203 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -2.122 -6.103 -0.892 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -1.483 -4.970 -1.317 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18