REMARK Name = BDB008346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.045 -0.073 1.067 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.244 -0.881 1.990 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.029 -0.130 2.384 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.901 0.236 1.166 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.051 0.395 -0.107 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.355 0.897 0.214 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.623 0.958 0.826 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.301 -0.203 1.227 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.520 -1.321 1.555 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.120 -1.270 1.503 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.432 -0.112 1.119 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.220 1.000 0.787 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.824 -0.316 1.274 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.448 0.661 2.206 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.857 1.037 1.934 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.880 -0.073 2.217 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.042 1.585 0.483 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.424 0.658 -0.499 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.660 0.452 -1.883 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.767 -0.538 -2.303 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.714 -0.995 -3.625 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.600 -0.424 -4.544 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.501 0.566 -4.154 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.021 -0.913 -1.205 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.274 -1.594 -1.220 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.541 1.014 -2.828 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.411 -0.190 -0.109 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.101 0.473 3.627 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.325 -0.885 4.310 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.028 -0.774 5.633 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.486 -1.830 3.816 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.173 2.493 -0.823 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.336 2.095 0.538 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.030 -0.804 0.978 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.856 -0.599 -0.219 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.662 -1.804 -0.503 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.814 -1.570 -1.506 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.750 -0.543 -1.014 0.00 0.00 -0.326 N ATOM 39 C LIG 1 5.221 0.384 -0.000 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.699 0.612 -0.176 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 7.093 -0.570 -1.352 0.00 0.00 +0.048 A ATOM 42 C LIG 1 8.085 0.117 -0.637 0.00 0.00 +0.134 A ATOM 43 N LIG 1 9.416 0.132 -0.915 0.00 0.00 -0.249 NA ATOM 44 C LIG 1 9.804 -0.600 -1.990 0.00 0.00 +0.125 A ATOM 45 C LIG 1 8.927 -1.317 -2.785 0.00 0.00 +0.035 A ATOM 46 C LIG 1 7.569 -1.288 -2.460 0.00 0.00 +0.027 A BRANCH 44 47 ATOM 47 C LIG 1 11.271 -0.601 -2.293 0.00 0.00 +0.263 C ATOM 48 N LIG 1 12.017 0.219 -1.472 0.00 0.00 -0.299 N ATOM 49 H LIG 1 11.473 0.824 -0.857 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 11.748 -1.275 -3.196 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 13.425 0.482 -1.714 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.813 1.776 -0.994 0.00 0.00 +0.240 C ATOM 53 O LIG 1 13.420 2.883 -1.361 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.508 1.644 0.185 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.696 2.506 0.678 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.705 0.495 0.908 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.113 0.543 2.066 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.324 -0.805 0.241 0.00 0.00 +0.098 C ATOM 59 C LIG 1 14.326 -0.671 -1.275 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10