REMARK Name = BDB002884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.545 0.107 -1.927 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -4.948 1.153 -1.208 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -3.829 0.954 -0.372 0.00 0.00 +0.044 A ATOM 4 N LIG 1 -3.386 2.126 0.284 0.00 0.00 -0.285 N ATOM 5 H LIG 1 -3.477 2.990 -0.237 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 -2.846 2.364 1.519 0.00 0.00 +0.217 C ATOM 7 C LIG 1 -3.035 1.373 2.653 0.00 0.00 +0.096 C ATOM 8 C LIG 1 -1.887 1.115 3.642 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.661 2.034 3.699 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.367 2.000 2.553 0.00 0.00 +0.030 C ATOM 11 C LIG 1 0.890 0.606 2.153 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -0.129 -0.135 1.347 0.00 0.00 +0.128 A ATOM 13 N LIG 1 -0.290 -1.496 1.409 0.00 0.00 -0.346 N ATOM 14 H LIG 1 0.326 -2.135 1.901 0.00 0.00 +0.167 HD ATOM 15 C LIG 1 -1.483 -1.790 0.800 0.00 0.00 +0.112 A ATOM 16 C LIG 1 -1.954 -0.585 0.319 0.00 0.00 +0.091 A ATOM 17 N LIG 1 -1.040 0.401 0.566 0.00 0.00 -0.231 NA ATOM 18 O LIG 1 -2.396 3.494 1.736 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -3.231 -0.324 -0.327 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -3.840 -1.369 -1.047 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -4.986 -1.160 -1.826 0.00 0.00 +0.024 A ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 -7.497 -0.309 -3.501 0.00 0.00 +0.404 C ATOM 23 N LIG 1 -6.673 0.436 -2.699 0.00 0.00 -0.251 N ATOM 24 H LIG 1 -6.971 1.403 -2.688 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 -8.434 0.228 -4.085 0.00 0.00 -0.226 OA BRANCH 22 27 ATOM 26 C LIG 1 -8.081 -2.371 -4.434 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -7.203 -1.629 -3.588 0.00 0.00 -0.453 OA ENDBRANCH 22 27 ENDBRANCH 1 23 BRANCH 11 28 ATOM 28 N LIG 1 2.080 0.721 1.325 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.042 1.420 0.595 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.945 -0.333 1.200 0.00 0.00 +0.237 C ATOM 31 O LIG 1 2.866 -1.371 1.847 0.00 0.00 -0.271 OA BRANCH 30 32 ATOM 32 C LIG 1 3.991 -0.111 0.173 0.00 0.00 +0.068 C ATOM 33 C LIG 1 4.828 -1.111 -0.139 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 5.882 -0.941 -1.142 0.00 0.00 +0.002 A ATOM 35 C LIG 1 7.186 -0.462 -0.898 0.00 0.00 +0.076 A ATOM 36 C LIG 1 8.056 -0.272 -1.996 0.00 0.00 +0.030 A ATOM 37 C LIG 1 7.653 -0.569 -3.300 0.00 0.00 +0.022 A ATOM 38 C LIG 1 6.375 -1.056 -3.529 0.00 0.00 +0.042 A ATOM 39 CL LIG 1 5.871 -1.425 -5.130 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 5.495 -1.238 -2.464 0.00 0.00 +0.030 A BRANCH 35 41 ATOM 41 N LIG 1 7.697 -0.156 0.397 0.00 0.00 -0.200 N ATOM 42 N LIG 1 8.906 0.446 0.551 0.00 0.00 -0.039 NA ATOM 43 N LIG 1 9.081 0.608 1.853 0.00 0.00 -0.023 NA ATOM 44 N LIG 1 8.025 0.104 2.555 0.00 0.00 -0.116 NA ATOM 45 C LIG 1 7.193 -0.373 1.656 0.00 0.00 +0.250 A ENDBRANCH 35 41 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 11 28 TORSDOF 6