REMARK Name = BDB038814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.224 -0.127 0.916 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -2.486 -0.747 1.004 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.652 0.047 0.943 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.596 1.439 0.773 0.00 0.00 -0.032 A ATOM 5 C LIG 1 -2.321 2.025 0.684 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.154 1.256 0.750 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.623 -2.208 1.172 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.812 -3.066 0.049 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -2.910 -4.442 0.344 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.068 -5.328 -0.650 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.841 -4.957 1.639 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.665 -4.101 2.714 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.555 -2.735 2.481 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.877 -2.488 -1.452 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -1.544 -2.443 -2.252 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -2.014 -3.687 -3.024 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.455 -3.324 -2.625 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -4.855 2.329 0.699 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -6.176 1.536 0.611 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -4.886 3.176 1.990 0.00 0.00 +0.025 C BRANCH 18 21 ATOM 21 C LIG 1 -4.822 3.222 -0.573 0.00 0.00 +0.242 C ATOM 22 N LIG 1 -5.584 4.404 -0.529 0.00 0.00 -0.189 N ATOM 23 H LIG 1 -6.188 4.637 0.254 0.00 0.00 +0.176 HD ATOM 24 O LIG 1 -4.240 2.898 -1.600 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 -5.426 5.657 -1.603 0.00 0.00 +0.042 S ATOM 26 O LIG 1 -6.368 6.655 -1.138 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -4.024 5.975 -1.744 0.00 0.00 -0.155 OA ATOM 28 C LIG 1 -6.056 4.980 -3.126 0.00 0.00 +0.218 C ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 29 ATOM 29 O LIG 1 -0.137 -0.961 0.979 0.00 0.00 -0.488 OA BRANCH 29 32 ATOM 30 C LIG 1 2.999 -1.977 0.661 0.00 0.00 +0.077 C ATOM 31 C LIG 1 2.059 -1.485 1.770 0.00 0.00 +0.066 C ATOM 32 C LIG 1 1.167 -0.398 1.141 0.00 0.00 +0.175 C ATOM 33 C LIG 1 1.794 -0.109 -0.223 0.00 0.00 +0.046 C ATOM 34 C LIG 1 2.389 -1.448 -0.634 0.00 0.00 +0.026 C BRANCH 30 36 ATOM 35 C LIG 1 5.437 -2.018 0.192 0.00 0.00 +0.252 C ATOM 36 N LIG 1 4.350 -1.463 0.849 0.00 0.00 -0.310 N ATOM 37 H LIG 1 4.479 -0.569 1.314 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 5.337 -3.030 -0.499 0.00 0.00 -0.272 OA BRANCH 35 44 ATOM 39 C LIG 1 6.716 2.471 0.681 0.00 0.00 +0.027 C ATOM 40 C LIG 1 7.322 1.070 0.753 0.00 0.00 +0.017 C ATOM 41 N LIG 1 6.954 0.446 2.036 0.00 0.00 -0.307 NA ATOM 42 H LIG 1 7.585 0.754 2.779 0.00 0.00 +0.123 HD ATOM 43 C LIG 1 7.091 -1.006 1.829 0.00 0.00 +0.131 C ATOM 44 C LIG 1 6.758 -1.257 0.356 0.00 0.00 +0.200 C ATOM 45 F LIG 1 7.816 -1.921 -0.205 0.00 0.00 -0.231 F ATOM 46 C LIG 1 6.691 0.133 -0.282 0.00 0.00 +0.073 C ATOM 47 C LIG 1 8.849 1.164 0.589 0.00 0.00 +0.027 C ENDBRANCH 35 44 ENDBRANCH 30 36 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9