REMARK Name = BDB015314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.842 -1.410 1.067 0.00 0.00 -0.281 N ATOM 2 H LIG 1 2.280 -1.831 1.794 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 2.169 -0.865 -0.015 0.00 0.00 +0.248 C ATOM 4 O LIG 1 2.659 -0.505 -1.078 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 9.616 1.139 0.276 0.00 0.00 +0.237 C ATOM 6 N LIG 1 8.843 -0.011 0.395 0.00 0.00 -0.284 N ATOM 7 C LIG 1 9.373 -1.131 1.188 0.00 0.00 +0.167 C ATOM 8 C LIG 1 8.427 -1.489 2.333 0.00 0.00 +0.067 C ATOM 9 C LIG 1 6.979 -1.528 1.918 0.00 0.00 -0.040 A ATOM 10 C LIG 1 6.547 -0.891 0.742 0.00 0.00 -0.025 A ATOM 11 C LIG 1 5.174 -0.878 0.423 0.00 0.00 +0.028 A ATOM 12 C LIG 1 4.236 -1.461 1.275 0.00 0.00 +0.034 A ATOM 13 C LIG 1 4.680 -2.096 2.440 0.00 0.00 +0.023 A ATOM 14 C LIG 1 6.038 -2.135 2.759 0.00 0.00 +0.006 A ATOM 15 C LIG 1 7.514 -0.190 -0.190 0.00 0.00 +0.144 C ATOM 16 O LIG 1 10.517 1.371 1.092 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 9.732 -2.365 0.322 0.00 0.00 +0.234 C ATOM 18 N LIG 1 10.520 -3.300 0.969 0.00 0.00 -0.307 N ATOM 19 H LIG 1 10.683 -3.215 1.961 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 9.369 -2.506 -0.842 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 10.891 -4.563 0.342 0.00 0.00 +0.103 C ATOM 22 C LIG 1 12.217 -5.105 0.854 0.00 0.00 -0.024 A ATOM 23 C LIG 1 12.532 -6.448 0.560 0.00 0.00 -0.042 A ATOM 24 C LIG 1 13.756 -6.992 0.970 0.00 0.00 +0.004 A ATOM 25 C LIG 1 14.676 -6.203 1.665 0.00 0.00 +0.000 A ATOM 26 C LIG 1 14.385 -4.869 1.935 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.552 -7.252 -0.255 0.00 0.00 +0.035 C ATOM 28 C LIG 1 10.136 -7.053 0.270 0.00 0.00 +0.007 C ATOM 29 C LIG 1 13.168 -4.320 1.524 0.00 0.00 +0.006 A ATOM 30 C LIG 1 9.757 -5.588 0.543 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 9.278 2.179 -0.826 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 7.393 3.704 -0.258 0.00 0.00 +0.230 C ATOM 33 N LIG 1 8.712 3.336 -0.143 0.00 0.00 -0.302 N ATOM 34 H LIG 1 9.175 3.686 0.701 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 6.608 3.174 -1.040 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 6.969 4.809 0.740 0.00 0.00 +0.137 C ATOM 37 C LIG 1 5.951 5.731 0.076 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 7.883 6.433 2.327 0.00 0.00 +0.101 C ATOM 39 N LIG 1 8.178 5.517 1.235 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 8.592 6.038 0.455 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 10.512 2.579 -1.697 0.00 0.00 -0.011 C ATOM 42 C LIG 1 11.622 3.309 -0.916 0.00 0.00 +0.013 C ATOM 43 C LIG 1 10.039 3.519 -2.829 0.00 0.00 +0.013 C ATOM 44 C LIG 1 11.112 1.320 -2.347 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 0.692 -0.745 0.164 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -0.147 -0.872 -0.947 0.00 0.00 +0.013 A ATOM 47 C LIG 1 -1.533 -0.743 -0.800 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -2.096 -0.465 0.452 0.00 0.00 -0.022 A ATOM 49 C LIG 1 -1.244 -0.329 1.558 0.00 0.00 +0.006 A ATOM 50 C LIG 1 0.138 -0.460 1.417 0.00 0.00 +0.013 A BRANCH 48 51 ATOM 51 C LIG 1 -3.589 -0.350 0.629 0.00 0.00 +0.195 C BRANCH 51 52 ATOM 52 O LIG 1 -4.144 0.531 -0.345 0.00 0.00 -0.370 OA BRANCH 52 53 ATOM 53 C LIG 1 -5.337 1.162 0.103 0.00 0.00 +0.138 C ATOM 54 C LIG 1 -6.466 0.202 0.471 0.00 0.00 +0.140 C ATOM 55 N LIG 1 -7.664 1.018 0.359 0.00 0.00 -0.286 N ATOM 56 C LIG 1 -8.686 0.849 1.264 0.00 0.00 +0.237 C ATOM 57 O LIG 1 -8.672 -0.121 2.038 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -7.453 2.099 -0.618 0.00 0.00 +0.164 C ATOM 59 C LIG 1 -5.974 1.971 -1.025 0.00 0.00 +0.065 C BRANCH 58 60 ATOM 60 C LIG 1 -8.311 2.000 -1.891 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -8.833 0.755 -2.149 0.00 0.00 -0.307 N ATOM 62 H LIG 1 -8.855 0.081 -1.394 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -8.405 2.945 -2.668 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -9.673 0.493 -3.309 0.00 0.00 +0.103 C ATOM 65 C LIG 1 -9.699 -0.996 -3.620 0.00 0.00 -0.024 A ATOM 66 C LIG 1 -10.892 -1.648 -3.980 0.00 0.00 -0.042 A ATOM 67 C LIG 1 -10.871 -3.025 -4.260 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -9.676 -3.740 -4.230 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -8.484 -3.095 -3.909 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -12.211 -0.916 -4.044 0.00 0.00 +0.035 C ATOM 71 C LIG 1 -12.049 0.595 -4.139 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -8.493 -1.731 -3.611 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -11.074 1.077 -3.078 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 58 60 BRANCH 56 74 ATOM 74 C LIG 1 -9.887 1.824 1.296 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 -9.824 2.870 2.454 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -9.742 2.203 3.842 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -11.085 3.756 2.418 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -8.608 3.806 2.305 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 79 ATOM 79 N LIG 1 -11.010 0.893 1.468 0.00 0.00 -0.302 N ATOM 80 H LIG 1 -10.808 0.066 2.022 0.00 0.00 +0.150 HD ATOM 81 C LIG 1 -12.152 0.931 0.699 0.00 0.00 +0.230 C ATOM 82 O LIG 1 -12.401 1.882 -0.036 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C LIG 1 -13.044 -0.326 0.869 0.00 0.00 +0.137 C ATOM 84 C LIG 1 -12.335 -1.538 0.259 0.00 0.00 +0.034 C BRANCH 83 85 ATOM 85 N LIG 1 -14.360 -0.174 0.218 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 -14.816 -1.079 0.151 0.00 0.00 +0.122 HD ATOM 87 C LIG 1 -15.231 0.735 0.948 0.00 0.00 +0.101 C ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 74 79 ENDBRANCH 56 74 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 3 45 TORSDOF 19