REMARK Name = BDB063614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.090 -2.510 -1.099 0.00 0.00 +0.018 A ATOM 2 C LIG 1 1.414 -2.412 -0.676 0.00 0.00 +0.121 A ATOM 3 N LIG 1 2.500 -2.749 -1.419 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 2.261 -3.229 -2.664 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.978 -3.376 -3.180 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.110 -3.005 -2.392 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.411 -0.939 1.974 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.271 -1.322 1.218 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.314 -2.175 1.804 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -1.189 -2.564 1.060 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -1.039 -2.118 -0.252 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -1.947 -1.311 -0.842 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -2.505 -2.630 3.120 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.626 -2.247 3.855 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.016 -0.924 -0.103 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -4.577 -1.405 3.286 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -8.605 -4.116 -0.168 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -9.364 -2.812 -0.198 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -8.700 -1.681 0.257 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -7.429 -1.754 1.004 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -6.740 -0.437 0.985 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -5.439 -0.075 1.408 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -5.210 1.228 1.198 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -6.347 1.703 0.641 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -7.293 0.730 0.496 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.649 0.810 -0.104 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -9.465 -0.419 0.347 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -10.520 -2.783 -0.624 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -6.389 3.119 0.297 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -7.320 3.919 1.211 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.314 5.383 0.799 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -7.660 5.513 -0.579 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -6.712 4.882 -1.440 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -6.683 3.384 -1.182 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 3.422 -3.636 -3.522 0.00 0.00 +0.262 C ATOM 36 N LIG 1 4.722 -3.292 -3.235 0.00 0.00 -0.309 N ATOM 37 H LIG 1 5.366 -3.623 -3.943 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.219 -4.292 -4.545 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 5.251 -2.358 -2.250 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 4.963 -0.886 -2.590 0.00 0.00 +0.120 C BRANCH 40 41 ATOM 41 N LIG 1 5.818 0.034 -1.840 0.00 0.00 -0.342 N ATOM 42 H LIG 1 6.791 0.045 -2.163 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 5.702 0.195 -0.465 0.00 0.00 +0.040 A ATOM 44 C LIG 1 6.778 0.621 0.304 0.00 0.00 +0.070 A ATOM 45 C LIG 1 8.166 0.893 -0.080 0.00 0.00 +0.256 C ATOM 46 N LIG 1 8.835 1.250 1.059 0.00 0.00 -0.222 N ATOM 47 C LIG 1 8.000 1.270 2.142 0.00 0.00 +0.255 C ATOM 48 O LIG 1 8.254 1.557 3.297 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 8.594 0.800 -1.217 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 6.685 0.848 1.668 0.00 0.00 +0.051 A ATOM 51 C LIG 1 5.506 0.680 2.364 0.00 0.00 +0.014 A ATOM 52 C LIG 1 4.393 0.279 1.625 0.00 0.00 +0.003 A ATOM 53 C LIG 1 4.491 0.050 0.232 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 10.204 1.740 1.107 0.00 0.00 +0.171 C ATOM 55 C LIG 1 10.248 3.164 0.542 0.00 0.00 +0.240 C ATOM 56 O LIG 1 9.283 3.929 0.542 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 11.476 3.592 0.088 0.00 0.00 -0.255 N ATOM 58 H LIG 1 11.503 4.531 -0.286 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 12.630 2.860 -0.040 0.00 0.00 +0.219 C ATOM 60 O LIG 1 13.640 3.348 -0.538 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 12.602 1.458 0.521 0.00 0.00 +0.098 C ATOM 62 C LIG 1 11.216 0.847 0.393 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 9