REMARK Name = BDB044347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.849 -2.549 -0.113 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.477 -2.368 -0.573 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.279 -2.629 -1.545 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.369 -1.442 -0.019 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.054 -0.774 0.970 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.734 -1.280 -0.724 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -2.575 -0.509 0.199 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.083 0.139 0.810 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.935 -0.402 0.031 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.561 -1.056 -0.803 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.619 0.591 0.988 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -5.610 1.337 0.219 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.543 0.946 0.141 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -5.199 2.285 -0.695 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -4.020 2.628 -0.793 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.328 2.911 -1.548 0.00 0.00 +0.140 C ATOM 17 N LIG 1 -5.756 3.803 -2.582 0.00 0.00 -0.306 NA ATOM 18 H LIG 1 -4.860 4.164 -2.241 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -5.501 2.947 -3.739 0.00 0.00 +0.081 C ATOM 20 C LIG 1 -6.712 2.040 -3.789 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -7.148 1.889 -2.336 0.00 0.00 +0.029 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 -5.234 -0.214 2.141 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 -5.999 0.633 3.113 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -7.418 0.759 3.208 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.698 1.656 4.245 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -9.023 1.993 4.579 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -10.068 1.410 3.856 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -9.808 0.514 2.827 0.00 0.00 +0.001 A ATOM 29 N LIG 1 -6.483 2.068 4.784 0.00 0.00 -0.289 N ATOM 30 C LIG 1 -6.259 2.958 5.843 0.00 0.00 +0.348 C ATOM 31 O LIG 1 -7.196 3.479 6.435 0.00 0.00 -0.276 OA ATOM 32 C LIG 1 -8.492 0.182 2.496 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -5.462 1.443 4.093 0.00 0.00 +0.098 A ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 34 ATOM 34 C LIG 1 -1.584 -0.556 -2.070 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 C LIG 1 -1.242 -1.446 -3.219 0.00 0.00 +0.061 A ATOM 36 N LIG 1 -0.449 -2.561 -3.061 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 -0.328 -3.083 -4.262 0.00 0.00 +0.196 A ATOM 38 N LIG 1 -1.017 -2.358 -5.191 0.00 0.00 -0.351 N ATOM 39 H LIG 1 -1.069 -2.562 -6.180 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -1.598 -1.304 -4.545 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 6 34 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 43 ATOM 41 N LIG 1 2.691 -0.253 -0.134 0.00 0.00 -0.302 N ATOM 42 H LIG 1 2.007 -0.130 0.604 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 2.692 -1.457 -0.808 0.00 0.00 +0.234 C ATOM 44 O LIG 1 3.231 -1.608 -1.903 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 3.274 0.961 -0.702 0.00 0.00 +0.162 C BRANCH 45 46 ATOM 46 C LIG 1 3.913 1.752 0.460 0.00 0.00 +0.234 C ATOM 47 N LIG 1 4.996 2.527 0.114 0.00 0.00 -0.302 N ATOM 48 H LIG 1 5.223 2.657 -0.866 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 3.454 1.743 1.606 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 5.643 3.421 1.081 0.00 0.00 +0.163 C BRANCH 50 51 ATOM 51 C LIG 1 4.778 4.688 1.170 0.00 0.00 +0.231 C ATOM 52 O LIG 1 4.967 5.704 0.508 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 3.683 4.580 1.983 0.00 0.00 -0.328 N ATOM 54 H LIG 1 3.340 3.650 2.220 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 3.008 5.330 1.945 0.00 0.00 +0.145 HD ENDBRANCH 50 51 BRANCH 50 56 ATOM 56 C LIG 1 7.069 3.803 0.651 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 C LIG 1 8.023 2.645 0.713 0.00 0.00 -0.019 A ATOM 58 C LIG 1 8.518 1.868 -0.380 0.00 0.00 +0.004 A ATOM 59 C LIG 1 9.370 0.887 0.143 0.00 0.00 +0.056 A ATOM 60 C LIG 1 10.018 -0.051 -0.686 0.00 0.00 +0.027 A ATOM 61 C LIG 1 9.797 0.021 -2.064 0.00 0.00 +0.002 A ATOM 62 C LIG 1 8.958 0.989 -2.604 0.00 0.00 +0.001 A ATOM 63 N LIG 1 9.405 1.059 1.521 0.00 0.00 -0.289 N ATOM 64 C LIG 1 10.136 0.280 2.425 0.00 0.00 +0.348 C ATOM 65 O LIG 1 10.080 0.531 3.624 0.00 0.00 -0.276 OA ATOM 66 C LIG 1 8.312 1.911 -1.776 0.00 0.00 +0.010 A ATOM 67 C LIG 1 8.596 2.127 1.855 0.00 0.00 +0.098 A ENDBRANCH 56 57 ENDBRANCH 50 56 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 68 ATOM 68 C LIG 1 2.197 1.771 -1.474 0.00 0.00 +0.015 C ATOM 69 C LIG 1 1.156 2.406 -0.537 0.00 0.00 +0.010 C BRANCH 68 71 ATOM 70 C LIG 1 3.565 2.346 -3.570 0.00 0.00 +0.004 C ATOM 71 C LIG 1 2.767 2.874 -2.386 0.00 0.00 +0.002 C ENDBRANCH 68 71 ENDBRANCH 45 68 ENDBRANCH 41 45 ENDBRANCH 1 43 BRANCH 1 72 ATOM 72 C LIG 1 2.366 -3.948 -0.463 0.00 0.00 +0.032 C BRANCH 72 73 ATOM 73 C LIG 1 1.873 -5.051 0.485 0.00 0.00 +0.007 C BRANCH 73 74 ATOM 74 C LIG 1 0.367 -5.314 0.419 0.00 0.00 +0.035 C BRANCH 74 75 ATOM 75 C LIG 1 -0.031 -6.502 1.260 0.00 0.00 -0.047 A ATOM 76 C LIG 1 -0.434 -6.324 2.591 0.00 0.00 +0.003 A ATOM 77 C LIG 1 -0.801 -7.424 3.368 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -0.761 -8.709 2.827 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -0.352 -8.896 1.507 0.00 0.00 +0.000 A ATOM 80 C LIG 1 0.012 -7.798 0.726 0.00 0.00 +0.003 A ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 1 72 TORSDOF 23