REMARK Name = BDB033331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.252 0.233 -0.365 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.840 0.427 -0.076 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.967 -0.677 0.994 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.277 -0.388 2.328 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.225 -0.646 2.203 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.476 -2.014 1.747 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.855 -2.316 0.458 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.660 -2.103 0.526 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.459 -0.297 0.972 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.791 1.246 -1.962 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.029 1.341 -0.802 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.979 2.485 -0.078 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.673 3.533 -0.547 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.415 3.554 -1.659 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.447 2.397 -2.350 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.860 0.165 -2.799 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.557 -1.246 -1.716 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.284 -1.029 -2.264 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.393 -2.103 -2.393 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.752 -3.374 -1.945 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.017 -3.576 -1.407 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.370 -4.801 -0.999 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.928 -2.533 -1.304 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.190 0.193 -0.474 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.589 -0.190 -1.695 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.914 0.278 -2.785 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.330 1.119 -0.622 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -9.376 1.263 0.478 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -10.042 2.520 0.255 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.281 3.268 -0.706 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -7.948 2.567 -0.866 0.00 0.00 +0.053 C ENDBRANCH 24 27 BRANCH 24 33 ATOM 32 C LIG 1 -7.434 -1.081 1.681 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -6.581 -0.125 0.845 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -6.138 1.099 1.645 0.00 0.00 +0.028 C ENDBRANCH 24 33 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 2.881 -2.431 1.853 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 4.030 -1.503 1.375 0.00 0.00 +0.132 C ATOM 37 O LIG 1 5.264 -2.134 1.773 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 6.222 -2.338 0.727 0.00 0.00 +0.180 C ATOM 39 C LIG 1 6.519 -1.010 0.022 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.236 -0.428 -0.585 0.00 0.00 +0.025 C ATOM 41 C LIG 1 3.976 -1.156 -0.116 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.026 -0.029 1.028 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 6.628 -0.224 1.953 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.690 0.093 1.179 0.00 0.00 +0.098 S ATOM 45 O LIG 1 8.963 1.021 2.247 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 9.237 -1.241 1.172 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.046 0.837 -0.291 0.00 0.00 -0.164 NA ATOM 48 C LIG 1 10.500 0.881 -0.644 0.00 0.00 +0.078 C ATOM 49 C LIG 1 10.867 -0.294 -1.535 0.00 0.00 +0.026 C ATOM 50 C LIG 1 10.679 2.215 -1.368 0.00 0.00 +0.022 C ATOM 51 C LIG 1 9.701 3.114 -0.643 0.00 0.00 +0.019 C ATOM 52 C LIG 1 8.491 2.211 -0.470 0.00 0.00 +0.111 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11