REMARK Name = BDB004235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.538 0.057 0.418 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.433 0.850 0.288 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.883 1.643 -0.790 0.00 0.00 +0.116 C ATOM 4 C LIG 1 -0.519 1.258 -0.243 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -1.478 2.448 -0.100 0.00 0.00 +0.029 C ATOM 6 C LIG 1 -2.929 2.064 -0.408 0.00 0.00 +0.106 C ATOM 7 N LIG 1 -3.244 0.765 0.187 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -2.419 -0.376 -0.252 0.00 0.00 +0.106 C ATOM 9 C LIG 1 -1.161 0.083 -0.991 0.00 0.00 +0.029 C ATOM 10 C LIG 1 0.207 0.841 1.068 0.00 0.00 +0.116 C ATOM 11 O LIG 1 2.658 -0.731 1.359 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.592 0.430 0.401 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -4.923 -0.630 1.260 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.251 -1.010 1.492 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.306 -0.330 0.873 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.990 0.734 0.021 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.658 1.109 -0.203 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -8.745 -0.782 1.108 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.244 -1.795 0.041 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -10.734 -2.065 0.289 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.559 -0.899 0.267 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -11.090 0.169 0.980 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -12.032 1.164 1.251 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.665 2.283 1.988 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.367 2.424 2.461 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.423 1.435 2.174 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.762 0.309 1.400 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -8.923 -1.479 -1.420 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -7.849 -2.146 -2.038 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.508 -1.890 -3.368 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.233 -0.959 -4.105 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.294 -0.283 -3.510 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.636 -0.539 -2.179 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -12.618 3.225 2.237 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -12.224 3.928 2.777 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 3.608 0.185 -0.677 0.00 0.00 +0.181 C BRANCH 36 45 ATOM 37 N LIG 1 11.520 -0.590 0.513 0.00 0.00 -0.222 N ATOM 38 C LIG 1 10.959 0.095 -0.532 0.00 0.00 +0.255 C ATOM 39 O LIG 1 11.499 0.604 -1.496 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.514 0.090 -0.312 0.00 0.00 +0.050 A ATOM 41 C LIG 1 9.271 -0.646 0.844 0.00 0.00 +0.050 A ATOM 42 C LIG 1 7.996 -0.874 1.327 0.00 0.00 +0.019 A ATOM 43 C LIG 1 6.969 -0.311 0.582 0.00 0.00 -0.028 A ATOM 44 C LIG 1 5.489 -0.403 0.804 0.00 0.00 +0.120 C ATOM 45 N LIG 1 4.908 0.600 -0.123 0.00 0.00 -0.286 NA ATOM 46 C LIG 1 5.906 0.846 -1.187 0.00 0.00 +0.120 C ATOM 47 C LIG 1 7.215 0.431 -0.591 0.00 0.00 -0.028 A ATOM 48 C LIG 1 8.499 0.647 -1.069 0.00 0.00 +0.019 A ATOM 49 C LIG 1 10.564 -1.103 1.349 0.00 0.00 +0.255 C ATOM 50 O LIG 1 10.709 -1.810 2.329 0.00 0.00 -0.270 OA BRANCH 37 57 ATOM 51 O LIG 1 16.720 -1.747 -0.822 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.597 -1.497 -0.395 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.528 -2.302 -0.703 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.719 -3.058 -1.349 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.203 -2.106 -0.384 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.338 -2.851 -0.839 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.922 -0.969 0.605 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.902 0.178 0.376 0.00 0.00 +0.041 C ATOM 59 C LIG 1 15.324 -0.339 0.538 0.00 0.00 +0.098 C ENDBRANCH 37 57 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 7