REMARK Name = BDB050947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.730 0.781 0.787 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.107 0.494 0.689 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -2.751 0.523 1.926 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -4.109 0.267 2.048 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -4.850 -0.017 0.893 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -4.193 -0.065 -0.352 0.00 0.00 +0.010 A ATOM 7 S LIG 1 -1.608 0.898 3.226 0.00 0.00 -0.027 S ATOM 8 C LIG 1 -2.820 0.195 -0.461 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.263 0.986 2.079 0.00 0.00 +0.292 A ATOM 10 O LIG 1 0.895 1.177 2.417 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -6.283 -0.315 1.031 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -7.216 0.078 0.150 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 -8.647 -0.224 0.301 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -9.310 -0.073 1.528 0.00 0.00 +0.053 A ATOM 15 C LIG 1 -10.674 -0.345 1.618 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -11.394 -0.758 0.505 0.00 0.00 +0.090 A ATOM 17 C LIG 1 -10.741 -0.893 -0.712 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -9.377 -0.625 -0.827 0.00 0.00 +0.053 A BRANCH 15 19 ATOM 19 O LIG 1 -11.348 -0.211 2.797 0.00 0.00 -0.507 OA ATOM 20 H LIG 1 -10.730 0.099 3.479 0.00 0.00 +0.292 HD ENDBRANCH 15 19 BRANCH 17 21 ATOM 21 O LIG 1 -11.477 -1.295 -1.788 0.00 0.00 -0.507 OA ATOM 22 H LIG 1 -10.896 -1.355 -2.564 0.00 0.00 +0.292 HD ENDBRANCH 17 21 ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 0.183 0.759 -0.337 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 0.844 -0.609 -0.521 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 1.732 -0.603 -1.639 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 5.734 0.567 -1.334 0.00 0.00 -0.044 A ATOM 27 C LIG 1 5.181 0.081 -2.525 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.838 -0.299 -2.573 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.025 -0.203 -1.442 0.00 0.00 +0.121 A ATOM 30 C LIG 1 3.571 0.286 -0.256 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.917 0.669 -0.203 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 7.192 0.963 -1.277 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 8.118 -0.262 -1.273 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 9.009 -0.236 -2.517 0.00 0.00 +0.334 C ATOM 35 O LIG 1 8.603 -0.244 -3.669 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 10.330 -0.205 -2.201 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 10.396 -0.199 -1.216 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 9.005 -0.240 -0.129 0.00 0.00 -0.365 OA BRANCH 38 40 ATOM 39 C LIG 1 9.395 -0.724 2.175 0.00 0.00 +0.034 C ATOM 40 C LIG 1 8.388 -0.780 1.043 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14