REMARK Name = BDB033870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.377 -0.608 -0.968 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.883 -1.090 -0.718 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.145 -2.024 -1.024 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.701 0.555 -0.723 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.968 -0.244 -0.237 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 3.236 -0.657 -1.013 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.278 0.233 -0.922 0.00 0.00 -0.303 N ATOM 8 H LIG 1 4.145 1.124 -0.462 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.298 -1.714 -1.643 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 5.561 0.004 -1.566 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 6.616 -0.543 -0.606 0.00 0.00 -0.023 A ATOM 12 C LIG 1 6.520 -0.415 0.791 0.00 0.00 +0.006 A ATOM 13 C LIG 1 7.526 -0.911 1.625 0.00 0.00 +0.000 A ATOM 14 C LIG 1 8.643 -1.540 1.078 0.00 0.00 +0.000 A ATOM 15 C LIG 1 8.757 -1.677 -0.305 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.754 -1.182 -1.139 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 5.977 1.286 -2.279 0.00 0.00 -0.023 A ATOM 18 C LIG 1 6.626 2.337 -1.609 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.961 3.513 -2.285 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.643 3.659 -3.633 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.985 2.634 -4.309 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.651 1.457 -3.636 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.201 -0.406 1.272 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 1.009 0.052 2.121 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 1.271 -0.060 3.627 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 2.249 0.993 4.146 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 2.441 0.838 5.582 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 3.052 1.576 5.927 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 1.551 0.958 6.063 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.359 -1.620 -1.599 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 -3.216 -1.666 0.029 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -2.704 -1.217 -1.173 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.991 -0.288 -1.466 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -2.698 -2.566 0.691 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.479 -0.930 0.503 0.00 0.00 +0.168 C BRANCH 35 37 ATOM 36 C LIG 1 -6.471 -1.714 1.769 0.00 0.00 +0.213 C ATOM 37 N LIG 1 -5.123 -1.777 1.509 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -4.548 -2.497 1.940 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -7.229 -0.939 1.195 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 -8.391 -2.580 3.156 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -6.913 -2.706 2.826 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 -4.082 0.439 1.071 0.00 0.00 +0.127 C BRANCH 42 43 ATOM 43 C LIG 1 -5.079 1.475 0.711 0.00 0.00 +0.199 A ATOM 44 O LIG 1 -5.831 1.987 1.735 0.00 0.00 -0.440 OA ATOM 45 C LIG 1 -6.661 2.874 1.114 0.00 0.00 +0.157 A ATOM 46 C LIG 1 -6.349 2.871 -0.237 0.00 0.00 +0.110 A ATOM 47 C LIG 1 -7.066 3.710 -1.101 0.00 0.00 +0.033 A ATOM 48 C LIG 1 -8.075 4.516 -0.549 0.00 0.00 +0.022 A ATOM 49 C LIG 1 -8.355 4.482 0.824 0.00 0.00 +0.045 A ATOM 50 CL LIG 1 -9.604 5.489 1.452 0.00 0.00 -0.083 Cl ATOM 51 C LIG 1 -7.648 3.655 1.704 0.00 0.00 +0.068 A ATOM 52 N LIG 1 -5.327 1.987 -0.480 0.00 0.00 -0.213 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 -1.266 -1.686 -3.144 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -1.404 -0.308 -3.811 0.00 0.00 +0.010 C BRANCH 53 55 ATOM 55 C LIG 1 0.015 -2.366 -3.672 0.00 0.00 +0.002 C ATOM 56 C LIG 1 0.175 -3.812 -3.228 0.00 0.00 +0.004 C ENDBRANCH 53 55 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19