REMARK Name = BDB045068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.021 4.612 -0.057 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.468 3.387 0.228 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.082 2.212 0.474 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -3.101 2.144 0.465 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.372 1.078 0.870 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -2.180 -0.159 1.221 0.00 0.00 +0.136 C ATOM 7 N LIG 1 -1.385 -1.390 1.145 0.00 0.00 -0.285 NA ATOM 8 C LIG 1 -0.179 -1.263 1.978 0.00 0.00 +0.164 C ATOM 9 C LIG 1 0.679 -0.104 1.485 0.00 0.00 +0.176 C ATOM 10 O LIG 1 1.904 -0.118 1.616 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 -0.018 1.091 0.929 0.00 0.00 +0.029 C ATOM 12 C LIG 1 0.830 2.291 0.518 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.058 3.490 0.251 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.237 4.813 -0.007 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -0.951 5.476 -0.202 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -1.046 6.461 -0.417 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 1.702 2.006 -0.674 0.00 0.00 +0.118 A ATOM 18 O LIG 1 2.991 1.657 -0.403 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 3.596 1.344 -1.584 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.711 1.553 -2.621 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.488 1.968 -2.038 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 5.225 0.736 -1.636 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.873 -0.896 -1.173 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.047 -1.205 -0.125 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.537 -0.544 0.452 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 3.992 -2.574 -0.032 0.00 0.00 +0.067 A ATOM 27 C LIG 1 4.828 -3.023 -1.049 0.00 0.00 +0.090 A ATOM 28 C LIG 1 4.998 -4.402 -1.235 0.00 0.00 +0.030 A ATOM 29 C LIG 1 4.314 -5.285 -0.389 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.481 -4.804 0.623 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.303 -3.431 0.827 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.375 -1.969 -1.740 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -3.407 4.977 -0.182 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -4.356 4.217 -0.036 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.501 6.303 -0.490 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -5.318 6.592 -2.066 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -4.835 6.810 -0.645 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 7 38 ATOM 38 C LIG 1 -2.197 -2.554 1.537 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 -1.513 -3.881 1.282 0.00 0.00 -0.033 A ATOM 40 C LIG 1 -0.952 -4.171 0.028 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -0.325 -5.395 -0.205 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -0.261 -6.350 0.807 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -0.824 -6.080 2.053 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -1.449 -4.854 2.290 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 8