REMARK Name = BDB050552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.038 -0.718 1.496 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.064 0.130 0.812 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.314 0.023 1.383 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.489 -0.792 1.955 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.162 0.841 -0.168 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.486 0.619 0.748 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 3.184 -0.426 -0.149 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.201 0.066 -0.931 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.489 1.038 -0.857 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.867 -1.616 -0.154 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 5.038 -0.794 -1.755 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 6.389 -0.089 -1.974 0.00 0.00 +0.231 C ATOM 13 O LIG 1 6.592 1.083 -1.665 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 7.376 -0.841 -2.543 0.00 0.00 -0.328 N ATOM 15 H LIG 1 7.305 -1.846 -2.642 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 8.293 -0.417 -2.615 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 4.362 -1.231 -3.067 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 4.221 -0.168 -4.181 0.00 0.00 -0.015 C ATOM 19 C LIG 1 3.370 1.034 -3.773 0.00 0.00 +0.007 C ATOM 20 C LIG 1 3.609 -0.826 -5.423 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.422 1.268 1.782 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 3.825 0.435 3.008 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 4.655 -0.810 2.686 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 5.199 -1.524 3.928 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 6.208 -0.736 4.622 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 5.785 0.098 5.027 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 6.573 -1.271 5.410 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -2.323 -0.038 1.309 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.671 0.001 0.359 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.713 0.978 2.154 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.082 1.274 3.171 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.020 1.703 1.766 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 -4.402 2.507 2.926 0.00 0.00 -0.288 N ATOM 34 H LIG 1 -3.707 2.605 3.656 0.00 0.00 +0.151 HD ATOM 35 C LIG 1 -5.699 2.859 3.160 0.00 0.00 +0.300 C ATOM 36 N LIG 1 -5.843 3.535 4.339 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -5.111 3.425 5.026 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -7.149 3.922 4.806 0.00 0.00 +0.129 C ATOM 39 O LIG 1 -6.614 2.619 2.383 0.00 0.00 -0.253 OA ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.846 2.587 0.519 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -4.066 1.846 -0.781 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -5.335 1.334 -1.096 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -5.554 0.610 -2.280 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -4.479 0.403 -3.173 0.00 0.00 -0.018 A ATOM 45 C LIG 1 -4.694 -0.328 -4.353 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -5.956 -0.843 -4.653 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.017 -0.633 -3.777 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -3.219 0.936 -2.863 0.00 0.00 +0.009 A ATOM 49 C LIG 1 -6.818 0.086 -2.597 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -3.016 1.657 -1.683 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 -1.125 -2.176 0.975 0.00 0.00 +0.015 C ATOM 52 C LIG 1 -1.134 -2.259 -0.558 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 -0.264 -4.554 1.386 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -0.018 -3.063 1.584 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 19