REMARK Name = BDB044145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.945 -0.299 -1.267 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.406 0.015 -1.145 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.162 0.140 -0.572 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.126 0.068 0.444 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.559 -0.289 -2.327 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.592 0.401 -0.243 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.413 -0.386 2.147 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -4.192 0.529 1.163 0.00 0.00 -0.270 N ATOM 9 H LIG 1 -3.714 1.365 1.470 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.114 -0.161 3.312 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.986 -1.524 1.691 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 -5.894 -3.703 2.045 0.00 0.00 +0.048 C ATOM 13 C LIG 1 -5.285 -2.485 2.711 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 -5.193 1.715 -0.769 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 -6.582 1.973 -0.228 0.00 0.00 -0.045 A ATOM 16 C LIG 1 -6.777 2.758 0.916 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -8.063 2.970 1.417 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.165 2.400 0.778 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.982 1.614 -0.357 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.696 1.399 -0.857 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.133 -0.532 -0.181 0.00 0.00 +0.234 C ATOM 22 N LIG 1 1.437 -0.659 -0.610 0.00 0.00 -0.308 N ATOM 23 H LIG 1 1.707 -0.071 -1.398 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.191 -0.702 0.998 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.497 -1.072 0.312 0.00 0.00 +0.103 C BRANCH 25 26 ATOM 26 C LIG 1 3.688 -1.661 -0.480 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 3.378 -2.989 -1.211 0.00 0.00 -0.009 C ATOM 28 C LIG 1 3.249 -4.184 -0.240 0.00 0.00 +0.003 C ATOM 29 C LIG 1 4.552 -4.966 -0.106 0.00 0.00 +0.000 C ATOM 30 C LIG 1 5.010 -5.548 -1.443 0.00 0.00 +0.000 C ATOM 31 C LIG 1 4.574 -4.713 -2.648 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.455 -3.238 -2.289 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 2.929 0.059 1.291 0.00 0.00 +0.156 C BRANCH 33 34 ATOM 34 O LIG 1 3.625 -0.568 2.385 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 3.689 0.099 3.102 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.866 1.085 0.661 0.00 0.00 +0.199 C BRANCH 36 37 ATOM 37 S LIG 1 3.989 2.545 1.684 0.00 0.00 -0.026 S ATOM 38 O LIG 1 4.114 2.098 3.061 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 2.935 3.467 1.305 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 5.570 3.271 1.216 0.00 0.00 +0.124 C ATOM 41 C LIG 1 5.874 4.478 2.101 0.00 0.00 +0.031 C ATOM 42 C LIG 1 5.606 3.663 -0.256 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 -0.545 0.621 -2.425 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 0.063 1.909 -1.994 0.00 0.00 +0.061 A ATOM 45 N LIG 1 1.434 2.044 -1.962 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 1.644 3.283 -1.578 0.00 0.00 +0.196 A ATOM 47 N LIG 1 0.476 3.937 -1.313 0.00 0.00 -0.351 N ATOM 48 H LIG 1 0.394 4.882 -0.959 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -0.547 3.076 -1.591 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18