REMARK Name = BDB013775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.574 -1.098 0.615 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.136 0.229 0.654 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.220 0.513 0.490 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.141 -0.519 0.253 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.693 -1.850 0.268 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.340 -2.141 0.450 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.883 -0.582 0.097 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.475 -0.099 -0.697 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.012 -1.428 0.760 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.359 -2.419 1.389 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.610 -0.072 -1.131 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.481 -0.149 -0.342 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.499 -0.926 0.898 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.025 -1.064 1.297 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.281 -0.953 -0.033 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.116 0.088 -0.786 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.616 -0.736 -0.870 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.250 -0.229 2.050 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.449 -1.038 3.151 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.054 -1.970 3.161 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.578 0.954 2.026 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.942 -0.515 4.417 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.595 -1.621 5.236 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -8.362 -1.749 6.622 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -8.982 -2.788 7.335 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.859 -3.667 6.697 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.122 -3.516 5.340 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.424 -0.823 7.359 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.165 0.473 6.602 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.502 -2.499 4.615 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.783 0.167 5.159 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.571 0.857 -2.373 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -6.965 -0.531 -4.334 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -7.937 -0.009 -3.497 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -8.784 -0.550 -3.367 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -5.793 -0.164 -4.284 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -7.505 -1.611 -5.300 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -7.426 -2.967 -4.597 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -6.908 -0.452 -7.349 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -6.743 -1.667 -6.564 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -7.061 -2.468 -7.112 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.495 2.109 -2.254 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.047 2.970 -1.055 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.350 2.959 -3.537 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.986 1.760 -2.079 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.609 -0.214 0.071 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.001 0.622 -1.081 0.00 0.00 -0.289 N ATOM 48 C LIG 1 5.213 1.340 -1.061 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.644 1.921 -2.065 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.984 1.480 0.278 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.443 1.461 0.012 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.976 0.231 -0.348 0.00 0.00 +0.237 C ATOM 53 O LIG 1 7.231 -0.753 -0.489 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 8.202 2.652 0.396 0.00 0.00 +0.144 C ATOM 55 C LIG 1 7.795 3.118 1.772 0.00 0.00 -0.027 A ATOM 56 C LIG 1 6.420 3.183 2.062 0.00 0.00 -0.040 A ATOM 57 C LIG 1 5.986 3.642 3.306 0.00 0.00 +0.004 A ATOM 58 C LIG 1 6.922 4.012 4.272 0.00 0.00 +0.000 A ATOM 59 C LIG 1 8.288 3.940 3.990 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.727 3.497 2.742 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.470 2.760 0.975 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.498 0.082 -0.625 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 9.854 -1.258 -0.150 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.529 -2.043 -0.704 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 9.957 -1.505 1.207 0.00 0.00 +0.230 C ATOM 66 O LIG 1 9.994 -0.606 2.043 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 10.014 -3.009 1.560 0.00 0.00 +0.137 C ATOM 68 C LIG 1 9.745 -3.260 3.048 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 11.277 -3.630 1.068 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 11.254 -4.624 1.296 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 12.475 -3.046 1.671 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 9.872 0.292 -2.129 0.00 0.00 -0.011 C ATOM 73 C LIG 1 9.078 -0.631 -3.077 0.00 0.00 +0.013 C ATOM 74 C LIG 1 9.612 1.752 -2.552 0.00 0.00 +0.013 C ATOM 75 C LIG 1 11.376 0.003 -2.332 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.480 0.294 -2.436 0.00 0.00 +0.104 C ATOM 77 C LIG 1 3.726 -1.180 -2.812 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 2.069 0.827 -2.659 0.00 0.00 -0.026 A ATOM 79 C LIG 1 0.964 -0.002 -2.910 0.00 0.00 +0.025 A ATOM 80 C LIG 1 -0.307 0.551 -3.083 0.00 0.00 +0.041 A ATOM 81 CL LIG 1 -1.657 -0.490 -3.327 0.00 0.00 -0.084 Cl ATOM 82 C LIG 1 -0.498 1.931 -3.040 0.00 0.00 +0.020 A ATOM 83 C LIG 1 0.591 2.770 -2.811 0.00 0.00 +0.002 A ATOM 84 C LIG 1 1.862 2.221 -2.623 0.00 0.00 +0.005 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19