REMARK Name = BDB043962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.397 1.311 -0.589 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.062 1.340 -0.766 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.386 1.100 -1.706 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.977 1.683 0.195 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.680 1.946 1.359 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.434 1.724 -0.310 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.316 1.651 0.852 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.905 1.911 1.743 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.495 0.944 0.788 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.924 0.512 -0.284 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.243 0.756 2.129 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.463 -0.002 1.863 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.351 -0.880 1.371 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.622 0.624 1.521 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.873 1.806 1.698 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.439 -0.278 0.933 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.674 0.268 0.465 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 -11.318 -0.751 -0.443 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -10.722 -1.074 -1.672 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -11.313 -2.009 -2.523 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -12.504 -2.633 -2.155 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -13.104 -2.323 -0.934 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -12.514 -1.387 -0.082 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 -5.386 0.081 3.217 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -4.761 -1.240 2.823 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -5.518 -2.419 2.828 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -4.946 -3.629 2.431 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.608 -3.675 2.041 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.841 -2.513 2.050 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.413 -1.302 2.440 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 -3.721 2.984 -1.147 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -3.095 2.916 -2.500 0.00 0.00 +0.038 A ATOM 33 N LIG 1 -3.614 2.176 -3.535 0.00 0.00 -0.348 N ATOM 34 H LIG 1 -4.484 1.656 -3.531 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 -2.707 2.218 -4.556 0.00 0.00 +0.196 A ATOM 36 N LIG 1 -1.657 2.944 -4.241 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 -1.931 3.458 -3.000 0.00 0.00 +0.133 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 P LIG 1 1.035 0.418 -2.056 0.00 0.00 +0.222 P ATOM 39 O LIG 1 2.292 0.931 -2.689 0.00 0.00 -0.289 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.198 0.557 -3.113 0.00 0.00 -0.342 OA ATOM 41 H LIG 1 -0.224 1.423 -3.593 0.00 0.00 +0.218 HD ENDBRANCH 38 40 BRANCH 38 42 ATOM 42 C LIG 1 1.035 -1.341 -1.717 0.00 0.00 +0.108 C BRANCH 42 43 ATOM 43 C LIG 1 2.442 -1.912 -1.581 0.00 0.00 +0.105 C BRANCH 43 46 ATOM 44 N LIG 1 4.520 -1.500 -0.420 0.00 0.00 -0.304 N ATOM 45 H LIG 1 4.960 -1.765 -1.297 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 3.168 -1.283 -0.416 0.00 0.00 +0.214 C ATOM 47 O LIG 1 2.581 -0.673 0.472 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 5.407 -0.873 0.559 0.00 0.00 +0.162 C BRANCH 48 49 ATOM 49 C LIG 1 6.680 -0.394 -0.183 0.00 0.00 +0.234 C ATOM 50 N LIG 1 7.494 0.433 0.564 0.00 0.00 -0.302 N ATOM 51 H LIG 1 7.029 0.888 1.343 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 6.948 -0.782 -1.321 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 8.592 1.240 0.004 0.00 0.00 +0.164 C BRANCH 53 54 ATOM 54 C LIG 1 7.974 2.557 -0.517 0.00 0.00 +0.231 C ATOM 55 O LIG 1 6.808 2.884 -0.298 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 8.799 3.426 -1.169 0.00 0.00 -0.328 N ATOM 57 H LIG 1 8.392 4.319 -1.425 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 9.808 3.366 -1.141 0.00 0.00 +0.145 HD ENDBRANCH 53 54 BRANCH 53 59 ATOM 59 C LIG 1 9.502 0.560 -1.032 0.00 0.00 +0.086 C BRANCH 59 60 ATOM 60 C LIG 1 10.103 -0.716 -0.550 0.00 0.00 +0.038 A ATOM 61 N LIG 1 9.578 -1.941 -0.880 0.00 0.00 -0.348 N ATOM 62 H LIG 1 8.739 -2.091 -1.431 0.00 0.00 +0.166 HD ATOM 63 C LIG 1 10.352 -2.895 -0.288 0.00 0.00 +0.196 A ATOM 64 N LIG 1 11.339 -2.359 0.394 0.00 0.00 -0.244 NA ATOM 65 C LIG 1 11.197 -1.005 0.235 0.00 0.00 +0.133 A ENDBRANCH 59 60 ENDBRANCH 53 59 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 66 ATOM 66 C LIG 1 5.765 -1.814 1.739 0.00 0.00 +0.015 C ATOM 67 C LIG 1 4.566 -1.994 2.676 0.00 0.00 +0.010 C BRANCH 66 69 ATOM 68 C LIG 1 6.942 -4.003 2.365 0.00 0.00 +0.004 C ATOM 69 C LIG 1 6.311 -3.175 1.254 0.00 0.00 +0.002 C ENDBRANCH 66 69 ENDBRANCH 48 66 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 1 38 BRANCH 1 70 ATOM 70 C LIG 1 0.961 2.738 -0.497 0.00 0.00 +0.035 C BRANCH 70 71 ATOM 71 C LIG 1 2.409 2.791 0.031 0.00 0.00 -0.015 C ATOM 72 C LIG 1 2.463 2.616 1.550 0.00 0.00 +0.007 C ATOM 73 C LIG 1 3.058 4.122 -0.357 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 1 70 TORSDOF 27