REMARK Name = BDB014683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.673 0.395 -0.713 0.00 0.00 -0.284 N ATOM 2 C LIG 1 0.158 -0.726 0.125 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.386 -0.679 0.339 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -1.821 0.628 0.724 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 -1.466 1.644 -0.207 0.00 0.00 +0.148 C ATOM 6 C LIG 1 -1.728 2.962 0.545 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.038 1.641 -0.606 0.00 0.00 +0.249 C ATOM 8 O LIG 1 0.614 2.697 -0.879 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.549 -2.097 -0.427 0.00 0.00 -0.024 A ATOM 10 C LIG 1 1.358 -2.957 0.334 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.710 -4.218 -0.152 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.252 -4.633 -1.400 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.682 -6.188 -1.997 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.446 -3.796 -2.168 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.097 -2.533 -1.684 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.874 -1.624 1.424 0.00 0.00 -0.015 A ATOM 17 C LIG 1 -1.566 -1.405 2.777 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -2.012 -2.294 3.754 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.624 -2.011 5.406 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.769 -3.409 3.403 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.088 -3.634 2.064 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.646 -2.746 1.082 0.00 0.00 +0.006 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.126 0.392 -1.049 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.311 0.858 -2.486 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.473 0.351 -3.307 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.074 -0.076 -3.647 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.970 1.242 -0.082 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.227 0.248 0.704 0.00 0.00 -0.024 S ATOM 29 O LIG 1 3.536 -0.665 1.599 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 5.094 -0.274 -0.335 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 4.319 2.100 2.762 0.00 0.00 +0.035 C ATOM 32 C LIG 1 5.215 1.398 1.733 0.00 0.00 +0.080 C ATOM 33 C LIG 1 6.280 0.571 2.472 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.913 2.441 0.850 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.279 1.581 -1.533 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 C LIG 1 -3.783 1.525 -1.393 0.00 0.00 +0.065 A ATOM 37 N LIG 1 -4.429 0.296 -1.565 0.00 0.00 -0.143 N ATOM 38 O LIG 1 -3.793 -0.757 -1.891 0.00 0.00 -0.164 OA ATOM 39 C LIG 1 -5.803 0.227 -1.410 0.00 0.00 +0.148 A ATOM 40 C LIG 1 -6.558 1.356 -1.111 0.00 0.00 +0.078 A ATOM 41 C LIG 1 -5.923 2.588 -0.973 0.00 0.00 +0.018 A ATOM 42 C LIG 1 -4.542 2.676 -1.119 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -8.025 1.284 -0.949 0.00 0.00 +0.338 C ATOM 44 O LIG 1 -8.757 2.224 -0.705 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 -8.499 0.037 -1.101 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 -9.467 0.125 -0.967 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11