REMARK Name = BDB008342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.964 -1.357 -0.110 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.206 -0.126 0.179 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.244 -0.480 0.506 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.896 -1.294 -0.624 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.033 -2.530 -0.926 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.415 -2.144 -1.223 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.607 -1.215 -1.050 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.181 -0.819 0.170 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.332 -0.607 1.268 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.953 -0.798 1.157 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.360 -1.183 -0.053 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.216 -1.391 -1.147 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.686 -0.576 0.311 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.242 -1.211 1.556 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.560 -0.648 1.981 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.721 -0.927 1.010 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.465 0.880 2.291 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -8.784 1.590 1.180 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -8.799 2.953 0.782 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -7.984 3.054 -0.349 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -7.772 4.264 -1.020 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -8.412 5.403 -0.521 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -9.231 5.332 0.604 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.494 1.793 -0.617 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.872 1.563 -1.380 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -9.432 4.114 1.265 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -7.971 0.902 0.306 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.246 -2.691 1.418 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.638 -3.494 2.666 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.350 -4.807 2.461 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -9.978 -3.434 2.873 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.001 -2.088 -3.233 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.473 -1.363 -2.104 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.339 -1.680 -0.231 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 3.040 -2.472 -1.255 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 3.406 -1.710 -2.457 0.00 0.00 +0.085 C ATOM 37 C LIG 1 4.565 -0.731 -2.248 0.00 0.00 +0.023 C ATOM 38 C LIG 1 5.789 -1.451 -1.662 0.00 0.00 +0.023 C ATOM 39 C LIG 1 5.397 -2.249 -0.410 0.00 0.00 +0.023 C ATOM 40 C LIG 1 4.211 -3.170 -0.706 0.00 0.00 +0.085 C BRANCH 38 41 ATOM 41 C LIG 1 6.942 -0.507 -1.393 0.00 0.00 -0.026 A ATOM 42 C LIG 1 6.837 0.568 -0.510 0.00 0.00 +0.115 A ATOM 43 N LIG 1 7.840 1.432 -0.234 0.00 0.00 -0.250 NA ATOM 44 C LIG 1 9.008 1.224 -0.883 0.00 0.00 +0.125 A ATOM 45 C LIG 1 9.228 0.181 -1.774 0.00 0.00 +0.033 A ATOM 46 C LIG 1 8.175 -0.693 -2.030 0.00 0.00 +0.007 A BRANCH 44 47 ATOM 47 C LIG 1 10.121 2.165 -0.573 0.00 0.00 +0.263 C ATOM 48 N LIG 1 11.226 1.588 0.028 0.00 0.00 -0.299 N ATOM 49 H LIG 1 11.252 0.577 0.121 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 10.051 3.353 -0.862 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 12.467 2.333 0.205 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.570 1.322 0.537 0.00 0.00 +0.240 C ATOM 53 O LIG 1 13.863 0.397 -0.222 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.126 1.395 1.790 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.818 0.685 1.995 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 13.511 1.913 2.901 0.00 0.00 +0.219 C ATOM 57 O LIG 1 13.868 1.583 4.027 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 12.327 2.818 2.661 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.382 3.426 1.270 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10