REMARK Name = BDB061884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.769 -2.875 0.281 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.745 -2.224 1.240 0.00 0.00 +0.238 C ATOM 3 N LIG 1 0.549 -2.740 1.327 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.552 -1.841 1.935 0.00 0.00 +0.162 C ATOM 5 C LIG 1 2.745 -2.603 2.524 0.00 0.00 +0.032 C ATOM 6 C LIG 1 3.315 -3.627 1.550 0.00 0.00 +0.004 C ATOM 7 C LIG 1 2.217 -4.576 1.097 0.00 0.00 +0.019 C ATOM 8 C LIG 1 1.056 -3.815 0.468 0.00 0.00 +0.108 C ATOM 9 O LIG 1 -1.065 -1.203 1.868 0.00 0.00 -0.273 OA BRANCH 4 10 ATOM 10 C LIG 1 1.997 -0.770 0.900 0.00 0.00 +0.234 C ATOM 11 N LIG 1 2.702 0.292 1.431 0.00 0.00 -0.302 N ATOM 12 H LIG 1 3.134 0.155 2.339 0.00 0.00 +0.150 HD ATOM 13 O LIG 1 1.734 -0.845 -0.300 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 C LIG 1 3.402 1.233 0.551 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 C LIG 1 4.895 0.858 0.608 0.00 0.00 +0.231 C ATOM 16 O LIG 1 5.387 0.215 1.533 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 5.675 1.315 -0.412 0.00 0.00 -0.328 N ATOM 18 H LIG 1 6.662 1.099 -0.394 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 5.320 1.894 -1.162 0.00 0.00 +0.145 HD ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 3.189 2.676 1.028 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 3.481 3.709 -0.035 0.00 0.00 -0.045 A ATOM 22 C LIG 1 4.566 4.583 0.098 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.839 5.524 -0.896 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.029 5.605 -2.026 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.941 4.745 -2.165 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.667 3.802 -1.175 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 11 14 ENDBRANCH 4 10 ENDBRANCH 1 2 BRANCH 1 28 ATOM 27 C LIG 1 -3.743 -3.231 1.719 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -3.115 -2.504 0.733 0.00 0.00 -0.301 N ATOM 29 H LIG 1 -3.321 -1.514 0.674 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -3.315 -4.310 2.128 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -5.025 -2.571 2.271 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -4.634 -1.542 3.327 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -6.602 -4.377 1.888 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -5.909 -3.580 2.893 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -5.309 -4.208 3.438 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 1 28 BRANCH 1 36 ATOM 36 C LIG 1 -1.537 -2.376 -1.153 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 N LIG 1 -1.687 -0.932 -1.292 0.00 0.00 -0.309 N ATOM 38 H LIG 1 -1.207 -0.348 -0.610 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -1.909 -0.348 -2.518 0.00 0.00 +0.248 C ATOM 40 O LIG 1 -2.198 -1.002 -3.516 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.785 1.145 -2.617 0.00 0.00 +0.080 A ATOM 42 C LIG 1 -1.410 1.996 -1.553 0.00 0.00 +0.132 A ATOM 43 C LIG 1 -1.333 3.381 -1.772 0.00 0.00 +0.048 A ATOM 44 C LIG 1 -1.634 3.926 -3.022 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -2.015 3.083 -4.062 0.00 0.00 +0.122 A ATOM 46 C LIG 1 -2.084 1.704 -3.873 0.00 0.00 +0.046 A BRANCH 45 47 ATOM 47 S LIG 1 -2.357 3.750 -5.665 0.00 0.00 +0.147 S ATOM 48 F LIG 1 -1.685 2.766 -6.719 0.00 0.00 -0.056 F ATOM 49 O LIG 1 -3.785 3.663 -5.875 0.00 0.00 -0.138 OA ATOM 50 O LIG 1 -1.627 4.996 -5.792 0.00 0.00 -0.138 OA ENDBRANCH 45 47 BRANCH 42 51 ATOM 51 O LIG 1 -1.091 1.421 -0.350 0.00 0.00 -0.494 OA ATOM 52 C LIG 1 -1.111 2.252 0.807 0.00 0.00 +0.277 C ENDBRANCH 42 51 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 14