REMARK Name = BDB020310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.561 -2.207 1.331 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -3.697 -1.182 0.968 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -2.736 -1.423 -0.109 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -2.114 -0.146 -0.709 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -1.592 0.771 0.340 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.383 1.456 0.298 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.021 2.139 1.268 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -2.270 0.733 1.647 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -3.672 0.118 1.633 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -4.516 -3.324 0.827 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.137 0.522 -1.655 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -3.480 1.818 -1.341 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -2.957 2.302 -0.624 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.618 -0.082 -2.612 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.493 2.548 -2.070 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.832 3.519 -2.994 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -3.720 5.175 -2.574 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -2.965 5.566 -4.058 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -2.784 4.459 -4.854 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -3.266 3.271 -4.230 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.537 1.371 -0.952 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 1.957 1.300 -0.524 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 2.085 2.039 0.174 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 2.327 0.021 0.107 0.00 0.00 +0.054 C ATOM 25 C LIG 1 3.650 0.224 0.864 0.00 0.00 +0.019 C ATOM 26 C LIG 1 4.158 -1.077 1.488 0.00 0.00 +0.010 C ATOM 27 C LIG 1 4.293 -2.231 0.462 0.00 0.00 -0.015 C ATOM 28 C LIG 1 5.476 -2.022 -0.499 0.00 0.00 +0.091 C ATOM 29 N LIG 1 6.623 -2.389 0.334 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 6.232 -3.615 1.034 0.00 0.00 +0.085 C ATOM 31 C LIG 1 4.710 -3.530 1.178 0.00 0.00 +0.023 C ATOM 32 C LIG 1 2.960 -2.402 -0.284 0.00 0.00 +0.010 C ATOM 33 C LIG 1 2.474 -1.104 -0.930 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 7.853 -2.529 -0.451 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 9.077 -2.790 0.400 0.00 0.00 -0.033 A ATOM 36 C LIG 1 9.505 -1.839 1.338 0.00 0.00 +0.005 A ATOM 37 C LIG 1 10.640 -2.073 2.116 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.361 -3.258 1.964 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.944 -4.213 1.040 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.809 -3.980 0.260 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 0.306 2.572 -1.886 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 0.755 3.935 -1.341 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 0.530 5.035 -2.384 0.00 0.00 +0.017 C BRANCH 43 44 ATOM 44 C LIG 1 0.885 6.430 -1.871 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 2.339 6.582 -1.807 0.00 0.00 -0.195 NA ATOM 46 H LIG 1 2.877 5.920 -1.246 0.00 0.00 +0.148 HD BRANCH 45 47 ATOM 47 S LIG 1 3.022 8.105 -1.918 0.00 0.00 +0.027 S ATOM 48 O LIG 1 4.447 7.909 -1.783 0.00 0.00 -0.158 OA ATOM 49 O LIG 1 2.449 8.779 -3.063 0.00 0.00 -0.158 OA ATOM 50 C LIG 1 2.430 8.902 -0.439 0.00 0.00 +0.214 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 6 21 BRANCH 1 51 ATOM 51 O LIG 1 -5.455 -1.813 2.321 0.00 0.00 -0.411 OA BRANCH 51 54 ATOM 52 C LIG 1 -8.448 -3.974 2.541 0.00 0.00 -0.001 A ATOM 53 C LIG 1 -7.521 -3.036 2.056 0.00 0.00 +0.054 A ATOM 54 C LIG 1 -6.331 -2.815 2.749 0.00 0.00 +0.134 A ATOM 55 C LIG 1 -6.030 -3.504 3.922 0.00 0.00 +0.046 A ATOM 56 C LIG 1 -6.927 -4.457 4.395 0.00 0.00 +0.004 A ATOM 57 C LIG 1 -8.124 -4.691 3.709 0.00 0.00 +0.008 A BRANCH 52 58 ATOM 58 C LIG 1 -9.755 -4.267 1.826 0.00 0.00 +0.215 C BRANCH 58 59 ATOM 59 N LIG 1 -10.415 -3.070 1.340 0.00 0.00 -0.302 NA ATOM 60 H LIG 1 -10.279 -2.323 2.018 0.00 0.00 +0.121 HD ATOM 61 H LIG 1 -9.919 -2.798 0.495 0.00 0.00 +0.121 HD ENDBRANCH 58 59 BRANCH 58 63 ATOM 62 C LIG 1 -10.500 -6.014 0.428 0.00 0.00 +0.196 C ATOM 63 O LIG 1 -9.453 -5.104 0.722 0.00 0.00 -0.361 OA ENDBRANCH 58 63 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 19