REMARK Name = BDB033652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.191 1.597 -0.964 0.00 0.00 +0.145 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.799 1.129 0.038 0.00 0.00 -0.169 NA ATOM 3 S LIG 1 -0.274 1.187 1.649 0.00 0.00 +0.065 S ATOM 4 O LIG 1 -0.713 2.449 2.209 0.00 0.00 -0.153 OA ATOM 5 O LIG 1 1.126 0.819 1.683 0.00 0.00 -0.153 OA ATOM 6 C LIG 1 -1.164 -0.106 2.472 0.00 0.00 +0.147 A ATOM 7 C LIG 1 -2.385 -0.617 2.029 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.934 -1.728 2.685 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -2.301 -2.297 3.790 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.097 -1.772 4.245 0.00 0.00 +0.002 A ATOM 11 O LIG 1 -3.144 -0.183 0.978 0.00 0.00 -0.485 OA ATOM 12 C LIG 1 -3.203 1.240 0.826 0.00 0.00 +0.192 C ATOM 13 C LIG 1 -0.525 -0.685 3.584 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -2.164 1.676 -0.217 0.00 0.00 +0.154 C BRANCH 12 15 ATOM 15 C LIG 1 -4.611 1.596 0.333 0.00 0.00 +0.087 C BRANCH 15 16 ATOM 16 C LIG 1 -5.683 1.229 1.360 0.00 0.00 +0.232 C BRANCH 16 17 ATOM 17 O LIG 1 -6.975 1.608 0.882 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.692 0.700 0.152 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -7.231 -0.527 -0.327 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -8.078 -1.353 -1.074 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -9.386 -0.958 -1.346 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.850 0.268 -0.875 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.004 1.092 -0.132 0.00 0.00 +0.045 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 2 BRANCH 1 26 ATOM 24 C LIG 1 3.337 -0.458 -1.710 0.00 0.00 -0.038 A ATOM 25 C LIG 1 2.449 0.514 -1.223 0.00 0.00 +0.009 A ATOM 26 C LIG 1 1.068 0.488 -1.517 0.00 0.00 -0.028 A ATOM 27 C LIG 1 0.564 -0.553 -2.320 0.00 0.00 -0.046 A ATOM 28 C LIG 1 -0.895 -0.674 -2.659 0.00 0.00 +0.044 C ATOM 29 C LIG 1 1.445 -1.536 -2.796 0.00 0.00 +0.004 A ATOM 30 C LIG 1 2.808 -1.486 -2.501 0.00 0.00 +0.004 A BRANCH 24 31 ATOM 31 C LIG 1 4.843 -0.437 -1.422 0.00 0.00 +0.069 C BRANCH 31 34 ATOM 32 C LIG 1 6.495 -1.226 2.115 0.00 0.00 +0.055 A ATOM 33 S LIG 1 6.821 -1.146 0.442 0.00 0.00 -0.090 S ATOM 34 C LIG 1 5.210 -0.680 0.046 0.00 0.00 -0.001 A ATOM 35 C LIG 1 4.434 -0.631 1.190 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.171 -0.931 2.372 0.00 0.00 +0.019 A BRANCH 32 38 ATOM 37 C LIG 1 8.920 -1.858 2.639 0.00 0.00 +0.092 C ATOM 38 C LIG 1 7.510 -1.574 3.104 0.00 0.00 +0.167 C ATOM 39 O LIG 1 7.254 -1.640 4.309 0.00 0.00 -0.292 OA ENDBRANCH 32 38 ENDBRANCH 31 34 BRANCH 31 40 ATOM 40 C LIG 1 5.599 0.777 -2.038 0.00 0.00 +0.107 C ATOM 41 C LIG 1 5.278 2.139 -1.417 0.00 0.00 +0.020 C BRANCH 40 42 ATOM 42 C LIG 1 5.437 0.754 -3.546 0.00 0.00 +0.308 C ATOM 43 O LIG 1 5.526 -0.234 -4.258 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 5.239 1.961 -4.111 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 5.174 1.763 -5.069 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 31 40 ENDBRANCH 24 31 ENDBRANCH 1 26 TORSDOF 12