REMARK Name = BDB060200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.538 1.148 0.371 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.797 0.562 -0.654 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.254 -0.076 -1.929 0.00 0.00 +0.058 C ATOM 4 C LIG 1 0.064 -0.161 -2.708 0.00 0.00 +0.111 C ATOM 5 N LIG 1 1.143 -0.176 -1.709 0.00 0.00 -0.314 N ATOM 6 C LIG 1 0.604 0.449 -0.582 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.267 0.890 0.551 0.00 0.00 +0.023 A ATOM 8 C LIG 1 0.543 1.488 1.583 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -0.846 1.627 1.487 0.00 0.00 +0.025 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.557 -0.076 -2.185 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 3.092 1.353 -2.217 0.00 0.00 -0.015 A ATOM 12 C LIG 1 4.003 1.847 -1.266 0.00 0.00 +0.051 A ATOM 13 C LIG 1 4.453 3.173 -1.296 0.00 0.00 +0.120 A ATOM 14 C LIG 1 4.007 4.024 -2.303 0.00 0.00 +0.045 A ATOM 15 C LIG 1 3.120 3.552 -3.271 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.667 2.232 -3.228 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 5.316 3.503 -0.287 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 5.824 4.831 -0.284 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 3.454 -1.129 -1.474 0.00 0.00 +0.257 C ATOM 20 N LIG 1 2.736 -2.031 -0.667 0.00 0.00 -0.184 N ATOM 21 H LIG 1 1.729 -1.887 -0.589 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 4.669 -1.197 -1.608 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 3.287 -3.487 -0.107 0.00 0.00 +0.078 S ATOM 24 O LIG 1 2.160 -4.061 0.602 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 3.885 -4.159 -1.240 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 4.506 -3.072 1.112 0.00 0.00 +0.150 A ATOM 27 C LIG 1 5.580 -3.934 1.362 0.00 0.00 +0.147 A ATOM 28 C LIG 1 6.534 -3.564 2.319 0.00 0.00 +0.051 A ATOM 29 C LIG 1 6.438 -2.341 3.004 0.00 0.00 -0.047 A ATOM 30 C LIG 1 7.455 -1.975 4.046 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.347 -1.503 2.757 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.381 -1.867 1.819 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 5.603 -5.141 0.722 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 6.886 -5.714 0.493 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 5 10 BRANCH 1 35 ATOM 35 N LIG 1 -2.955 1.384 0.308 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 -3.451 2.977 -0.105 0.00 0.00 +0.075 S ATOM 37 O LIG 1 -2.757 3.917 0.749 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -4.896 2.969 -0.174 0.00 0.00 -0.150 OA BRANCH 36 42 ATOM 39 C LIG 1 -1.877 3.543 -4.363 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -1.062 3.824 -3.262 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -1.542 3.668 -1.961 0.00 0.00 +0.032 A ATOM 42 C LIG 1 -2.843 3.202 -1.762 0.00 0.00 +0.109 A ATOM 43 C LIG 1 -3.680 2.954 -2.853 0.00 0.00 +0.032 A ATOM 44 C LIG 1 -3.191 3.118 -4.154 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 -2.101 3.593 -6.728 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -1.273 3.718 -5.577 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 36 42 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.845 0.291 -0.161 0.00 0.00 +0.228 C BRANCH 47 48 ATOM 48 C LIG 1 -5.092 0.143 0.698 0.00 0.00 +0.251 C ATOM 49 N LIG 1 -4.963 0.610 2.015 0.00 0.00 -0.184 N ATOM 50 H LIG 1 -4.113 1.090 2.296 0.00 0.00 +0.177 HD ATOM 51 O LIG 1 -6.083 -0.445 0.286 0.00 0.00 -0.272 OA BRANCH 49 52 ATOM 52 S LIG 1 -6.135 0.571 3.181 0.00 0.00 +0.075 S ATOM 53 O LIG 1 -7.402 0.995 2.632 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 -5.557 1.244 4.327 0.00 0.00 -0.150 OA BRANCH 52 55 ATOM 55 C LIG 1 -6.225 -1.156 3.579 0.00 0.00 +0.112 A ATOM 56 C LIG 1 -7.147 -1.972 2.919 0.00 0.00 +0.074 A ATOM 57 C LIG 1 -7.242 -3.326 3.249 0.00 0.00 +0.122 A ATOM 58 C LIG 1 -6.414 -3.850 4.245 0.00 0.00 +0.046 A ATOM 59 C LIG 1 -5.503 -3.026 4.914 0.00 0.00 +0.005 A ATOM 60 C LIG 1 -5.408 -1.675 4.587 0.00 0.00 +0.029 A BRANCH 57 61 ATOM 61 O LIG 1 -8.171 -4.026 2.529 0.00 0.00 -0.495 OA ATOM 62 C LIG 1 -8.383 -5.383 2.896 0.00 0.00 +0.277 C ENDBRANCH 57 61 ENDBRANCH 52 55 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 16