REMARK Name = BDB054995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.206 0.406 -0.423 0.00 0.00 +0.124 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.159 1.094 -1.419 0.00 0.00 +0.036 C BRANCH 2 3 ATOM 3 C LIG 1 -3.528 1.433 -0.806 0.00 0.00 +0.038 C BRANCH 3 4 ATOM 4 C LIG 1 -3.454 2.418 0.338 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -2.956 3.714 0.134 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -2.864 4.606 1.203 0.00 0.00 +0.158 A ATOM 7 C LIG 1 -3.274 4.220 2.478 0.00 0.00 +0.158 A ATOM 8 C LIG 1 -3.782 2.941 2.692 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -3.873 2.044 1.624 0.00 0.00 +0.007 A BRANCH 7 10 ATOM 10 O LIG 1 -3.175 5.106 3.513 0.00 0.00 -0.503 OA ATOM 11 H LIG 1 -3.561 4.706 4.307 0.00 0.00 +0.292 HD ENDBRANCH 7 10 BRANCH 6 12 ATOM 12 O LIG 1 -2.368 5.865 1.008 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 -2.176 5.983 0.066 0.00 0.00 +0.292 HD ENDBRANCH 6 12 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 0.194 0.185 -1.032 0.00 0.00 +0.063 C BRANCH 14 15 ATOM 15 C LIG 1 1.166 1.337 -0.742 0.00 0.00 +0.117 C BRANCH 15 16 ATOM 16 O LIG 1 0.598 2.565 -1.190 0.00 0.00 -0.392 OA ATOM 17 H LIG 1 1.220 3.280 -0.967 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 2.530 1.162 -1.422 0.00 0.00 +0.036 C BRANCH 18 19 ATOM 19 C LIG 1 3.278 -0.099 -0.984 0.00 0.00 +0.038 C BRANCH 19 20 ATOM 20 C LIG 1 4.693 -0.119 -1.510 0.00 0.00 -0.044 A ATOM 21 C LIG 1 5.770 0.218 -0.673 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.064 0.208 -1.183 0.00 0.00 +0.158 A ATOM 23 C LIG 1 7.296 -0.129 -2.514 0.00 0.00 +0.158 A ATOM 24 C LIG 1 6.245 -0.462 -3.355 0.00 0.00 +0.049 A ATOM 25 C LIG 1 4.942 -0.457 -2.853 0.00 0.00 +0.007 A BRANCH 22 26 ATOM 26 O LIG 1 8.148 0.522 -0.410 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 7.832 0.720 0.489 0.00 0.00 +0.292 HD ENDBRANCH 22 26 BRANCH 23 28 ATOM 28 O LIG 1 8.570 -0.132 -3.004 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 9.125 0.118 -2.239 0.00 0.00 +0.292 HD ENDBRANCH 23 28 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 30 ATOM 30 O LIG 1 -1.805 -0.869 -0.107 0.00 0.00 -0.345 OA BRANCH 30 35 ATOM 31 C LIG 1 -0.989 -3.663 0.271 0.00 0.00 +0.178 C ATOM 32 C LIG 1 -2.467 -3.937 0.592 0.00 0.00 +0.177 C ATOM 33 C LIG 1 -2.784 -3.374 1.970 0.00 0.00 +0.179 C ATOM 34 C LIG 1 -2.590 -1.856 1.982 0.00 0.00 +0.201 C ATOM 35 C LIG 1 -1.367 -1.417 1.138 0.00 0.00 +0.282 C ATOM 36 O LIG 1 -0.454 -2.488 0.916 0.00 0.00 -0.341 OA BRANCH 32 37 ATOM 37 O LIG 1 -2.718 -5.348 0.589 0.00 0.00 -0.386 OA ATOM 38 H LIG 1 -3.602 -5.448 0.999 0.00 0.00 +0.210 HD ENDBRANCH 32 37 BRANCH 33 39 ATOM 39 O LIG 1 -4.137 -3.705 2.326 0.00 0.00 -0.386 OA ATOM 40 H LIG 1 -4.334 -3.204 3.141 0.00 0.00 +0.210 HD ENDBRANCH 33 39 BRANCH 34 41 ATOM 41 O LIG 1 -2.467 -1.447 3.359 0.00 0.00 -0.384 OA ATOM 42 H LIG 1 -1.616 -1.782 3.695 0.00 0.00 +0.210 HD ENDBRANCH 34 41 BRANCH 31 43 ATOM 43 C LIG 1 -0.698 -3.654 -1.240 0.00 0.00 +0.190 C BRANCH 43 44 ATOM 44 O LIG 1 -1.544 -2.775 -1.975 0.00 0.00 -0.392 OA ATOM 45 H LIG 1 -1.612 -1.944 -1.465 0.00 0.00 +0.210 HD ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 20