REMARK Name = BDB023676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.156 -2.270 -1.682 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.715 -1.198 -1.642 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.498 -0.524 -0.906 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 2.081 -1.738 -1.654 0.00 0.00 +0.134 C ATOM 5 C LIG 1 2.777 -1.212 -2.912 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.769 -3.248 -1.865 0.00 0.00 +0.265 C ATOM 7 O LIG 1 2.603 -4.128 -2.029 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.395 -3.446 -1.840 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -1.899 0.169 -0.576 0.00 0.00 +0.237 C ATOM 10 N LIG 1 -2.128 -0.721 -1.606 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -1.664 -2.112 -1.469 0.00 0.00 +0.140 C ATOM 12 C LIG 1 -2.458 -2.904 -2.517 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -3.721 -2.073 -2.686 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.171 -0.647 -2.628 0.00 0.00 +0.140 C ATOM 15 O LIG 1 -1.089 -0.112 0.319 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 O LIG 1 -4.606 -2.350 -1.599 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -4.922 -1.502 -1.213 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -2.696 1.496 -0.512 0.00 0.00 +0.164 C BRANCH 18 21 ATOM 19 C LIG 1 -5.190 0.527 2.180 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -4.608 0.659 0.797 0.00 0.00 +0.211 C ATOM 21 N LIG 1 -3.458 1.419 0.739 0.00 0.00 -0.304 N ATOM 22 H LIG 1 -2.911 1.449 1.591 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -5.114 0.115 -0.183 0.00 0.00 -0.276 OA ENDBRANCH 18 21 BRANCH 18 24 ATOM 24 C LIG 1 -1.800 2.771 -0.605 0.00 0.00 -0.011 C ATOM 25 C LIG 1 -2.704 4.023 -0.564 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -1.049 2.772 -1.954 0.00 0.00 +0.013 C ATOM 27 C LIG 1 -0.765 2.895 0.529 0.00 0.00 +0.013 C ENDBRANCH 18 24 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.777 -1.459 -0.322 0.00 0.00 -0.016 A ATOM 29 C LIG 1 2.152 -1.802 0.895 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.756 -1.527 2.128 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.014 -0.920 2.183 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.654 -0.594 0.983 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.045 -0.858 -0.250 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 4.646 -0.610 3.465 0.00 0.00 +0.042 A ATOM 35 C LIG 1 5.084 0.604 3.980 0.00 0.00 +0.053 A ATOM 36 C LIG 1 4.995 1.939 3.331 0.00 0.00 +0.067 C ATOM 37 N LIG 1 5.663 0.533 5.240 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 5.660 -0.711 5.659 0.00 0.00 +0.156 A ATOM 39 S LIG 1 4.973 -1.863 4.597 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7