REMARK Name = BDB011702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.428 -1.181 -0.094 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.389 -1.749 1.186 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.360 -1.408 2.067 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.649 -0.524 1.664 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.623 0.023 0.374 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.411 -0.311 -0.505 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -5.323 0.238 -0.237 0.00 0.00 +0.177 C ATOM 8 C LIG 1 -6.638 -0.332 0.240 0.00 0.00 +0.242 C ATOM 9 O LIG 1 -7.331 0.329 1.029 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -6.994 -1.612 -0.176 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -6.218 -2.510 -1.023 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -4.798 -2.537 -1.198 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -4.259 -3.573 -2.010 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.039 -4.505 -2.692 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.407 -4.446 -2.574 0.00 0.00 +0.002 A ATOM 16 N LIG 1 -3.825 -1.673 -0.549 0.00 0.00 -0.263 N ATOM 17 C LIG 1 -2.514 -1.525 -1.057 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.185 -1.667 -2.232 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 -6.975 -3.472 -1.753 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -4.287 -0.672 0.398 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 -5.497 2.686 -0.556 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -5.216 1.615 0.268 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -5.507 1.730 1.234 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -5.643 2.584 -1.772 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -5.642 4.035 0.188 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -7.136 4.320 0.342 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -5.013 6.397 -0.023 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -4.894 5.056 -0.569 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.213 5.035 -1.540 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 -8.312 -2.052 0.309 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -9.583 -1.590 -0.417 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -10.848 -1.968 0.158 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -12.050 -1.562 -0.476 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -13.301 -1.911 0.059 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -13.389 -2.664 1.223 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -12.237 -3.081 1.870 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 -15.083 -3.123 1.924 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -11.995 -0.809 -1.649 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -10.774 -0.449 -2.210 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -10.988 -2.737 1.343 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -9.571 -0.822 -1.605 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -8.361 -0.515 -2.164 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -8.295 0.626 -3.014 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 44 ATOM 44 C LIG 1 1.716 -0.171 2.639 0.00 0.00 +0.244 C ATOM 45 N LIG 1 2.954 0.114 2.097 0.00 0.00 -0.307 N ATOM 46 H LIG 1 3.118 -0.315 1.188 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 1.480 -0.177 3.840 0.00 0.00 -0.270 OA BRANCH 45 48 ATOM 48 C LIG 1 4.117 0.247 2.966 0.00 0.00 +0.093 C ATOM 49 C LIG 1 5.279 0.969 2.273 0.00 0.00 +0.131 C ATOM 50 N LIG 1 6.032 -0.082 1.594 0.00 0.00 -0.287 N ATOM 51 C LIG 1 7.193 0.084 0.871 0.00 0.00 +0.237 C ATOM 52 O LIG 1 7.874 -0.896 0.541 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 5.658 -1.405 2.109 0.00 0.00 +0.164 C ATOM 54 C LIG 1 4.730 -1.117 3.295 0.00 0.00 +0.055 C BRANCH 53 55 ATOM 55 C LIG 1 4.969 -2.204 0.984 0.00 0.00 +0.234 C ATOM 56 N LIG 1 5.854 -2.765 0.085 0.00 0.00 -0.311 N ATOM 57 H LIG 1 6.797 -2.369 0.087 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 3.749 -2.273 0.851 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 5.398 -3.428 -1.127 0.00 0.00 +0.067 C ATOM 60 C LIG 1 6.500 -4.327 -1.679 0.00 0.00 +0.027 C ATOM 61 C LIG 1 4.956 -2.408 -2.175 0.00 0.00 +0.027 C ENDBRANCH 56 59 ENDBRANCH 53 55 BRANCH 51 62 ATOM 62 C LIG 1 7.624 1.516 0.465 0.00 0.00 +0.162 C BRANCH 62 63 ATOM 63 C LIG 1 7.311 1.863 -1.011 0.00 0.00 +0.018 C ATOM 64 C LIG 1 8.129 1.055 -2.043 0.00 0.00 +0.006 C ATOM 65 C LIG 1 7.508 1.029 -3.443 0.00 0.00 +0.000 C ATOM 66 C LIG 1 6.652 2.256 -3.710 0.00 0.00 +0.000 C ATOM 67 C LIG 1 5.492 2.356 -2.721 0.00 0.00 +0.000 C ATOM 68 C LIG 1 5.812 1.790 -1.334 0.00 0.00 +0.006 C ENDBRANCH 62 63 BRANCH 62 69 ATOM 69 N LIG 1 9.061 1.597 0.733 0.00 0.00 -0.302 N ATOM 70 H LIG 1 9.636 0.936 0.221 0.00 0.00 +0.150 HD ATOM 71 C LIG 1 9.506 1.926 2.000 0.00 0.00 +0.230 C ATOM 72 O LIG 1 8.754 2.343 2.881 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 C LIG 1 11.019 1.700 2.215 0.00 0.00 +0.137 C ATOM 74 C LIG 1 11.253 0.229 2.549 0.00 0.00 +0.034 C BRANCH 73 75 ATOM 75 N LIG 1 11.527 2.530 3.325 0.00 0.00 -0.309 NA ATOM 76 H LIG 1 10.853 2.460 4.095 0.00 0.00 +0.122 HD ATOM 77 C LIG 1 11.634 3.934 2.942 0.00 0.00 +0.101 C ENDBRANCH 73 75 ENDBRANCH 71 73 ENDBRANCH 62 69 ENDBRANCH 51 62 ENDBRANCH 45 48 ENDBRANCH 4 44 TORSDOF 16