REMARK Name = BDB033329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.275 0.393 -0.481 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.576 -0.461 0.655 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.073 -0.780 0.741 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.538 -0.823 2.173 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.982 -0.984 2.154 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.366 -2.177 1.398 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.897 -2.151 0.013 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.628 -2.022 -0.039 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.916 0.567 0.005 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.888 1.594 -1.863 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.091 1.533 -0.725 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.042 2.555 0.161 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.774 3.644 -0.123 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.553 3.813 -1.197 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.581 2.773 -2.054 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.955 0.654 -2.856 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.629 -0.926 -1.989 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.363 -0.613 -2.508 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.460 -1.643 -2.804 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.800 -2.971 -2.550 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.057 -3.268 -2.037 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.392 -4.545 -1.815 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.980 -2.265 -1.771 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.267 0.293 -0.537 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.674 0.101 -1.805 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.016 0.717 -2.813 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.422 1.213 -0.540 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -9.460 1.176 0.576 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -10.152 2.438 0.538 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.405 3.336 -0.297 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -8.064 2.688 -0.569 0.00 0.00 +0.053 C ENDBRANCH 24 27 BRANCH 24 33 ATOM 32 C LIG 1 -7.471 -1.283 1.413 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -6.641 -0.203 0.717 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -6.207 0.899 1.683 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 2.781 -2.546 1.549 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 3.895 -1.472 1.437 0.00 0.00 +0.132 C ATOM 37 O LIG 1 5.140 -2.092 1.819 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 6.058 -2.287 0.738 0.00 0.00 +0.180 C ATOM 39 C LIG 1 6.498 -0.918 0.197 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.282 -0.031 -0.112 0.00 0.00 +0.025 C ATOM 41 C LIG 1 3.963 -0.775 0.072 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.300 -0.215 1.242 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 6.980 -0.474 2.180 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.963 -0.400 1.165 0.00 0.00 +0.098 S ATOM 45 O LIG 1 9.513 0.245 2.331 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 9.234 -1.782 0.854 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.290 0.534 -0.179 0.00 0.00 -0.164 NA ATOM 48 C LIG 1 10.603 0.428 -0.890 0.00 0.00 +0.078 C ATOM 49 C LIG 1 11.764 -0.101 -0.060 0.00 0.00 +0.026 C ATOM 50 C LIG 1 10.903 1.858 -1.371 0.00 0.00 +0.022 C ATOM 51 C LIG 1 9.549 2.538 -1.376 0.00 0.00 +0.019 C ATOM 52 C LIG 1 8.901 1.960 -0.130 0.00 0.00 +0.111 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11