REMARK Name = BDB040173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.518 -1.292 -0.305 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.212 -0.161 0.034 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.096 1.017 0.022 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.534 -0.633 0.468 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.620 0.108 0.894 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.783 -0.584 1.266 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.814 -1.997 1.181 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.697 -2.738 0.745 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.556 -2.023 0.392 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.233 -2.519 -0.102 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.634 -2.671 -1.387 0.00 0.00 +0.217 A ATOM 12 N LIG 1 -2.360 -2.587 -0.961 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -1.841 -1.356 -0.777 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -2.588 -0.208 -1.035 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.921 -0.278 -1.491 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -4.436 -1.571 -1.648 0.00 0.00 +0.071 A BRANCH 15 17 ATOM 17 C LIG 1 -4.795 1.070 -1.764 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -4.104 2.132 -2.679 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -4.863 1.682 -3.827 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.812 1.023 -2.948 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.341 1.543 -0.406 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.046 2.854 -0.396 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.520 4.038 0.054 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.207 4.271 0.593 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.496 4.971 -0.105 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.566 4.404 -0.608 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.287 3.070 -0.783 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 O LIG 1 -4.225 -3.906 -1.565 0.00 0.00 -0.477 OA BRANCH 28 30 ATOM 29 C LIG 1 -3.338 -5.445 0.092 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -3.361 -5.026 -1.368 0.00 0.00 +0.227 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.728 -4.240 0.659 0.00 0.00 +0.418 C ATOM 32 F LIG 1 3.912 -4.786 1.048 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.772 -4.821 1.434 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.504 -4.688 -0.607 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.007 0.188 1.723 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.668 0.794 0.573 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.835 0.070 -0.126 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.849 1.644 0.814 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.915 0.945 1.685 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.442 1.774 2.897 0.00 0.00 +0.004 C ATOM 41 C LIG 1 6.635 2.677 1.942 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.355 2.225 -0.498 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10