REMARK Name = BDB042338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.345 -2.550 -1.831 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.556 -1.521 -1.541 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.798 -1.477 -2.185 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.142 -2.487 -3.087 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.260 -3.530 -3.357 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.019 -3.560 -2.726 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 2.771 -0.532 -2.028 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 2.467 0.696 -1.361 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 3.030 0.731 0.069 0.00 0.00 +0.170 C ATOM 10 O LIG 1 2.118 0.051 0.955 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 2.749 -0.439 2.144 0.00 0.00 +0.175 C ATOM 12 C LIG 1 4.013 0.354 2.529 0.00 0.00 +0.112 C ATOM 13 N LIG 1 5.069 0.238 1.497 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 4.457 0.139 0.151 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 6.078 1.309 1.608 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.572 0.844 1.782 0.00 0.00 +0.085 C ATOM 17 N LIG 1 8.295 0.292 0.605 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 7.894 -1.093 0.310 0.00 0.00 +0.103 C ATOM 19 C LIG 1 7.970 -2.046 1.535 0.00 0.00 +0.065 C ATOM 20 C LIG 1 9.417 -2.418 1.879 0.00 0.00 +0.025 C ATOM 21 N LIG 1 7.265 -1.509 2.718 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 6.277 -1.417 2.443 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 7.710 -0.126 2.995 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 8.278 1.133 -0.603 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 8.805 2.544 -0.346 0.00 0.00 +0.234 C ATOM 26 N LIG 1 10.127 2.772 -0.022 0.00 0.00 -0.268 N ATOM 27 C LIG 1 11.247 1.927 0.080 0.00 0.00 +0.058 A ATOM 28 C LIG 1 12.352 2.649 0.522 0.00 0.00 +0.070 A ATOM 29 N LIG 1 13.581 2.144 0.742 0.00 0.00 -0.257 NA ATOM 30 C LIG 1 13.716 0.823 0.499 0.00 0.00 +0.115 A ATOM 31 C LIG 1 12.686 -0.002 0.042 0.00 0.00 -0.023 A ATOM 32 C LIG 1 11.991 4.085 0.835 0.00 0.00 +0.025 C ATOM 33 C LIG 1 11.945 4.303 2.351 0.00 0.00 +0.019 C ATOM 34 C LIG 1 12.942 5.084 0.174 0.00 0.00 +0.019 C ATOM 35 C LIG 1 11.422 0.579 -0.163 0.00 0.00 +0.030 A ATOM 36 C LIG 1 10.576 4.154 0.229 0.00 0.00 +0.126 C ATOM 37 O LIG 1 8.006 3.491 -0.427 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 12.872 -1.489 -0.149 0.00 0.00 +0.071 C BRANCH 38 39 ATOM 39 C LIG 1 14.224 -1.926 -0.668 0.00 0.00 -0.043 A ATOM 40 C LIG 1 14.677 -1.508 -1.927 0.00 0.00 +0.004 A ATOM 41 C LIG 1 15.931 -1.900 -2.401 0.00 0.00 +0.012 A ATOM 42 C LIG 1 16.757 -2.729 -1.626 0.00 0.00 +0.055 A ATOM 43 C LIG 1 16.295 -3.167 -0.377 0.00 0.00 +0.012 A ATOM 44 C LIG 1 15.042 -2.766 0.098 0.00 0.00 +0.004 A BRANCH 42 45 ATOM 45 C LIG 1 18.107 -3.178 -2.131 0.00 0.00 +0.417 C ATOM 46 F LIG 1 19.064 -3.164 -1.161 0.00 0.00 -0.166 F ATOM 47 F LIG 1 18.082 -4.452 -2.609 0.00 0.00 -0.166 F ATOM 48 F LIG 1 18.592 -2.412 -3.144 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 49 ATOM 49 O LIG 1 -1.594 -2.695 -1.294 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 -2.226 -1.518 -0.768 0.00 0.00 +0.261 C BRANCH 50 53 ATOM 51 N LIG 1 -5.979 -0.541 -0.812 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -4.514 -0.408 -0.580 0.00 0.00 +0.119 C ATOM 53 C LIG 1 -3.749 -1.722 -0.844 0.00 0.00 +0.170 C ATOM 54 O LIG 1 -4.144 -2.746 0.094 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 -5.495 -2.606 0.550 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -6.412 -1.914 -0.475 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 -6.321 -0.151 -2.197 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 -10.378 0.624 -4.905 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -10.433 0.692 -3.374 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -10.195 -0.642 -2.791 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -10.675 -1.358 -3.336 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -8.767 -0.993 -2.674 0.00 0.00 +0.101 C ATOM 63 C LIG 1 -7.785 0.202 -2.618 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -8.357 1.420 -1.998 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -9.515 1.843 -2.826 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 -8.790 1.211 -0.593 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -8.986 2.554 0.136 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -9.996 2.678 1.073 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -10.845 1.743 1.687 0.00 0.00 +0.058 A ATOM 70 C LIG 1 -11.822 2.397 2.436 0.00 0.00 +0.070 A ATOM 71 N LIG 1 -12.818 1.793 3.118 0.00 0.00 -0.257 NA ATOM 72 C LIG 1 -12.827 0.444 3.043 0.00 0.00 +0.115 A ATOM 73 C LIG 1 -11.873 -0.316 2.361 0.00 0.00 -0.023 A ATOM 74 C LIG 1 -11.673 3.902 2.348 0.00 0.00 +0.025 C ATOM 75 C LIG 1 -11.616 4.551 3.731 0.00 0.00 +0.019 C ATOM 76 C LIG 1 -12.806 4.500 1.510 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -10.844 0.361 1.685 0.00 0.00 +0.030 A ATOM 78 C LIG 1 -10.315 4.008 1.620 0.00 0.00 +0.126 C ATOM 79 O LIG 1 -8.277 3.535 -0.126 0.00 0.00 -0.274 OA BRANCH 73 80 ATOM 80 C LIG 1 -11.982 -1.817 2.302 0.00 0.00 +0.071 C BRANCH 80 81 ATOM 81 C LIG 1 -12.982 -2.297 1.275 0.00 0.00 -0.043 A ATOM 82 C LIG 1 -12.709 -2.183 -0.094 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -13.636 -2.617 -1.044 0.00 0.00 +0.012 A ATOM 84 C LIG 1 -14.856 -3.179 -0.643 0.00 0.00 +0.055 A ATOM 85 C LIG 1 -15.136 -3.285 0.728 0.00 0.00 +0.012 A ATOM 86 C LIG 1 -14.206 -2.850 1.676 0.00 0.00 +0.004 A BRANCH 84 87 ATOM 87 C LIG 1 -15.873 -3.626 -1.663 0.00 0.00 +0.417 C ATOM 88 F LIG 1 -16.887 -2.731 -1.810 0.00 0.00 -0.166 F ATOM 89 F LIG 1 -15.348 -3.806 -2.909 0.00 0.00 -0.166 F ATOM 90 F LIG 1 -16.464 -4.810 -1.338 0.00 0.00 -0.166 F ENDBRANCH 84 87 ENDBRANCH 80 81 ENDBRANCH 73 80 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20