REMARK Name = BDB043309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.714 1.548 0.767 0.00 0.00 +0.186 C ATOM 2 C LIG 1 -3.832 0.859 -0.101 0.00 0.00 +0.236 C ATOM 3 C LIG 1 -4.285 -0.543 0.327 0.00 0.00 -0.033 C ATOM 4 C LIG 1 -5.656 -0.561 0.967 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -3.624 -1.710 0.158 0.00 0.00 -0.019 C ATOM 6 C LIG 1 -2.237 -1.965 -0.421 0.00 0.00 +0.040 C ATOM 7 C LIG 1 -2.425 -2.456 -1.864 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -1.477 -2.983 0.496 0.00 0.00 +0.150 C ATOM 9 C LIG 1 0.075 -3.033 0.365 0.00 0.00 +0.147 C ATOM 10 C LIG 1 0.731 -1.791 0.989 0.00 0.00 +0.037 C ATOM 11 C LIG 1 2.279 -1.799 1.028 0.00 0.00 -0.007 C ATOM 12 C LIG 1 2.826 -2.988 1.826 0.00 0.00 +0.008 C ATOM 13 C LIG 1 2.870 -0.499 1.645 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.406 0.790 0.996 0.00 0.00 +0.026 C ATOM 15 C LIG 1 1.285 1.469 1.715 0.00 0.00 +0.205 C ATOM 16 C LIG 1 0.859 2.821 1.239 0.00 0.00 +0.085 C ATOM 17 C LIG 1 1.328 3.273 0.076 0.00 0.00 +0.080 C ATOM 18 C LIG 1 2.346 2.562 -0.709 0.00 0.00 +0.202 C ATOM 19 O LIG 1 2.663 3.034 -1.799 0.00 0.00 -0.286 OA ATOM 20 N LIG 1 -0.123 3.531 1.894 0.00 0.00 -0.279 N ATOM 21 H LIG 1 -0.738 4.108 1.334 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 -0.417 3.490 3.238 0.00 0.00 +0.244 C ATOM 23 O LIG 1 0.306 3.100 4.143 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 -1.743 4.104 3.522 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -1.733 5.566 3.813 0.00 0.00 +0.049 C ATOM 26 C LIG 1 -2.841 3.331 3.549 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -2.859 1.897 3.370 0.00 0.00 -0.001 C ATOM 28 O LIG 1 0.674 0.867 2.592 0.00 0.00 -0.286 OA ATOM 29 C LIG 1 2.938 1.291 -0.140 0.00 0.00 +0.081 C ATOM 30 C LIG 1 -2.777 1.175 2.238 0.00 0.00 +0.008 C ENDROOT BRANCH 1 32 ATOM 31 C LIG 1 -2.515 3.471 -0.679 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -2.749 2.988 0.637 0.00 0.00 -0.372 OA ENDBRANCH 1 32 BRANCH 8 33 ATOM 33 O LIG 1 -1.982 -4.314 0.261 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -1.634 -4.588 -0.606 0.00 0.00 +0.210 HD ENDBRANCH 8 33 BRANCH 9 35 ATOM 35 O LIG 1 0.436 -3.122 -1.018 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 1.200 -4.273 -1.338 0.00 0.00 +0.194 C ENDBRANCH 9 35 BRANCH 29 37 ATOM 37 N LIG 1 3.985 0.667 -0.817 0.00 0.00 -0.339 N ATOM 38 H LIG 1 4.110 -0.322 -0.595 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 4.459 0.952 -2.169 0.00 0.00 +0.117 C BRANCH 39 40 ATOM 40 C LIG 1 5.488 -0.128 -2.579 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 N LIG 1 5.015 -1.519 -2.356 0.00 0.00 -0.307 NA ATOM 42 C LIG 1 6.119 -2.457 -2.579 0.00 0.00 +0.104 C ATOM 43 C LIG 1 3.893 -1.847 -3.242 0.00 0.00 +0.104 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 29 37 BRANCH 2 44 ATOM 44 O LIG 1 -3.347 0.776 -1.468 0.00 0.00 -0.440 OA BRANCH 44 45 ATOM 45 C LIG 1 -4.280 0.923 -2.433 0.00 0.00 +0.398 C ATOM 46 O LIG 1 -5.478 1.100 -2.283 0.00 0.00 -0.227 OA ATOM 47 N LIG 1 -3.694 0.837 -3.650 0.00 0.00 -0.295 N ATOM 48 H LIG 1 -4.296 0.786 -4.459 0.00 0.00 +0.148 HD ATOM 49 H LIG 1 -2.732 0.545 -3.712 0.00 0.00 +0.148 HD ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 9