REMARK Name = BDB033024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.963 2.536 -0.710 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.147 1.360 -0.493 0.00 0.00 -0.312 N ATOM 3 H LIG 1 0.105 0.959 0.443 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.008 1.151 -1.222 0.00 0.00 +0.227 C ATOM 5 O LIG 1 -1.316 1.795 -2.218 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.857 -0.012 -0.697 0.00 0.00 +0.180 C BRANCH 6 7 ATOM 7 N LIG 1 -1.861 -0.039 0.788 0.00 0.00 -0.291 NA ATOM 8 C LIG 1 -2.446 -1.308 1.283 0.00 0.00 +0.104 C ATOM 9 C LIG 1 -3.965 -1.476 1.041 0.00 0.00 +0.120 C ATOM 10 N LIG 1 -4.722 -0.331 1.586 0.00 0.00 -0.326 N ATOM 11 C LIG 1 -4.197 0.988 1.153 0.00 0.00 +0.120 C ATOM 12 C LIG 1 -2.663 1.076 1.355 0.00 0.00 +0.104 C BRANCH 10 13 ATOM 13 C LIG 1 -6.125 -0.405 1.565 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -6.920 0.521 2.247 0.00 0.00 +0.136 A ATOM 15 N LIG 1 -8.280 0.560 2.250 0.00 0.00 -0.238 NA ATOM 16 C LIG 1 -8.942 -0.378 1.545 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -8.249 -1.381 0.883 0.00 0.00 +0.045 A ATOM 18 C LIG 1 -6.846 -1.395 0.900 0.00 0.00 +0.028 A BRANCH 16 19 ATOM 19 N LIG 1 -10.319 -0.244 1.544 0.00 0.00 -0.268 N ATOM 20 H LIG 1 -10.620 0.567 2.061 0.00 0.00 +0.156 HD BRANCH 19 21 ATOM 21 C LIG 1 -11.325 -0.762 0.748 0.00 0.00 +0.222 A ATOM 22 N LIG 1 -12.522 -0.178 0.877 0.00 0.00 -0.196 NA ATOM 23 C LIG 1 -13.544 -0.597 0.101 0.00 0.00 +0.149 A ATOM 24 C LIG 1 -13.413 -1.632 -0.808 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -14.543 -2.085 -1.642 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -15.703 -1.401 -1.556 0.00 0.00 +0.085 A ATOM 27 C LIG 1 -15.873 -0.272 -0.593 0.00 0.00 +0.264 A ATOM 28 O LIG 1 -16.958 0.308 -0.549 0.00 0.00 -0.267 OA ATOM 29 C LIG 1 -14.319 -3.288 -2.526 0.00 0.00 +0.045 C ATOM 30 C LIG 1 -12.143 -2.173 -0.861 0.00 0.00 +0.126 A ATOM 31 N LIG 1 -14.798 0.067 0.217 0.00 0.00 -0.289 N ATOM 32 N LIG 1 -11.104 -1.762 -0.108 0.00 0.00 -0.222 NA BRANCH 31 33 ATOM 33 C LIG 1 -14.968 1.161 1.185 0.00 0.00 +0.092 C ATOM 34 C LIG 1 -14.846 0.748 2.660 0.00 0.00 +0.025 C ATOM 35 C LIG 1 -14.420 2.031 3.356 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -13.445 2.660 2.372 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -14.045 2.381 0.995 0.00 0.00 +0.025 C ENDBRANCH 31 33 BRANCH 26 38 ATOM 38 C LIG 1 -16.853 -1.764 -2.441 0.00 0.00 +0.166 C ATOM 39 O LIG 1 -16.690 -1.895 -3.653 0.00 0.00 -0.292 OA ATOM 40 C LIG 1 -18.205 -1.971 -1.809 0.00 0.00 +0.092 C ENDBRANCH 26 38 ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 10 13 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 2.418 2.308 -0.308 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 3.164 3.523 -0.359 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 3.692 3.838 -1.655 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 5.012 3.113 -1.930 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 6.027 3.648 -1.077 0.00 0.00 -0.375 OA BRANCH 45 46 ATOM 46 C LIG 1 7.326 3.081 -1.306 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 7.448 1.661 -0.748 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 6.956 0.714 -1.705 0.00 0.00 -0.375 OA BRANCH 48 49 ATOM 49 C LIG 1 6.916 -0.608 -1.158 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 6.665 -1.618 -2.283 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 7.841 -1.812 -3.077 0.00 0.00 -0.376 OA BRANCH 51 52 ATOM 52 C LIG 1 8.711 -2.817 -2.543 0.00 0.00 +0.178 C BRANCH 52 53 ATOM 53 C LIG 1 10.108 -2.653 -3.151 0.00 0.00 +0.129 C BRANCH 53 54 ATOM 54 N LIG 1 10.718 -1.375 -2.766 0.00 0.00 -0.342 N ATOM 55 H LIG 1 10.137 -0.604 -3.105 0.00 0.00 +0.146 HD BRANCH 54 60 ATOM 56 C LIG 1 11.727 0.520 0.265 0.00 0.00 +0.047 A ATOM 57 C LIG 1 12.194 -0.520 1.098 0.00 0.00 +0.058 A ATOM 58 C LIG 1 12.086 -1.849 0.673 0.00 0.00 +0.017 A ATOM 59 C LIG 1 11.599 -2.150 -0.602 0.00 0.00 +0.024 A ATOM 60 C LIG 1 11.153 -1.142 -1.458 0.00 0.00 +0.029 A ATOM 61 C LIG 1 11.262 0.189 -1.016 0.00 0.00 +0.047 A BRANCH 56 64 ATOM 62 C LIG 1 11.299 4.190 1.058 0.00 0.00 +0.109 C ATOM 63 C LIG 1 11.202 2.984 0.159 0.00 0.00 +0.214 C ATOM 64 N LIG 1 11.718 1.853 0.756 0.00 0.00 -0.285 N ATOM 65 H LIG 1 11.983 1.948 1.738 0.00 0.00 +0.155 HD ATOM 66 O LIG 1 10.685 3.065 -0.949 0.00 0.00 -0.276 OA ENDBRANCH 56 64 BRANCH 57 67 ATOM 67 C LIG 1 12.705 -0.215 2.463 0.00 0.00 +0.251 C ATOM 68 N LIG 1 13.798 -0.824 3.026 0.00 0.00 -0.261 N ATOM 69 H LIG 1 13.973 -0.573 3.990 0.00 0.00 +0.157 HD ATOM 70 O LIG 1 12.111 0.640 3.128 0.00 0.00 -0.270 OA BRANCH 68 71 ATOM 71 C LIG 1 14.800 -1.486 2.382 0.00 0.00 +0.167 A ATOM 72 S LIG 1 16.070 -1.986 3.403 0.00 0.00 -0.028 S ATOM 73 C LIG 1 16.851 -2.674 2.051 0.00 0.00 +0.187 A ATOM 74 C LIG 1 16.109 -2.478 0.902 0.00 0.00 +0.078 A ATOM 75 C LIG 1 16.411 -2.913 -0.489 0.00 0.00 +0.068 C ATOM 76 N LIG 1 14.927 -1.774 1.115 0.00 0.00 -0.227 NA BRANCH 73 77 ATOM 77 N LIG 1 18.105 -3.352 2.205 0.00 0.00 +0.065 N ATOM 78 O LIG 1 18.530 -3.971 1.223 0.00 0.00 -0.126 OA ATOM 79 O LIG 1 18.674 -3.276 3.300 0.00 0.00 -0.126 OA ENDBRANCH 73 77 ENDBRANCH 68 71 ENDBRANCH 57 67 ENDBRANCH 54 60 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 27