REMARK Name = BDB050932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.792 -2.186 1.420 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.637 -1.965 0.880 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.574 -1.655 1.843 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.223 -1.215 2.685 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.906 -2.098 -0.314 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.974 -1.342 1.518 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.693 -2.555 0.879 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.842 -3.115 1.754 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.707 -4.109 0.958 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.009 -5.444 0.710 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.530 -6.075 2.013 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.655 -5.122 2.821 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.345 -3.778 3.051 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.094 -0.045 0.669 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 2.283 0.967 1.294 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 1.431 0.963 0.818 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.530 0.485 0.646 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 4.755 1.466 -0.488 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.896 2.228 -0.325 0.00 0.00 -0.315 N ATOM 20 H LIG 1 6.376 2.212 0.567 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.042 1.541 -1.482 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 6.289 3.224 -1.300 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 5.507 4.524 -1.125 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 5.808 5.540 -2.223 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.174 6.019 -2.206 0.00 0.00 -0.337 N ATOM 26 C LIG 1 7.694 6.922 -1.324 0.00 0.00 +0.199 A ATOM 27 N LIG 1 8.965 7.149 -1.566 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 9.268 6.381 -2.662 0.00 0.00 +0.130 A ATOM 29 C LIG 1 8.166 5.672 -3.079 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -1.680 -2.092 0.266 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.273 -2.404 -0.610 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.755 -1.230 0.251 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -3.152 -0.673 1.276 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.474 -1.092 -1.115 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -4.731 -0.357 -0.914 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -5.479 -0.899 -0.503 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -4.753 0.997 -0.654 0.00 0.00 +0.214 C ATOM 38 O LIG 1 -3.795 1.747 -0.799 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.109 1.487 -0.189 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 C LIG 1 -6.030 2.869 0.472 0.00 0.00 +0.051 C ATOM 41 C LIG 1 -7.383 3.410 0.901 0.00 0.00 -0.017 A ATOM 42 C LIG 1 -7.368 4.125 2.102 0.00 0.00 +0.092 A ATOM 43 C LIG 1 -8.489 4.712 2.664 0.00 0.00 +0.027 A ATOM 44 C LIG 1 -9.685 4.606 1.962 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -9.728 3.926 0.735 0.00 0.00 +0.000 A ATOM 46 S LIG 1 -5.779 4.114 2.832 0.00 0.00 -0.002 S ATOM 47 O LIG 1 -5.146 5.378 2.530 0.00 0.00 -0.169 OA ATOM 48 O LIG 1 -5.906 3.593 4.177 0.00 0.00 -0.169 OA ATOM 49 C LIG 1 -8.579 3.331 0.198 0.00 0.00 +0.006 A ATOM 50 C LIG 1 -5.151 2.834 1.745 0.00 0.00 +0.180 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 51 ATOM 51 C LIG 1 -2.553 -0.552 -2.225 0.00 0.00 +0.067 C BRANCH 51 52 ATOM 52 C LIG 1 -3.192 -0.594 -3.596 0.00 0.00 -0.045 A ATOM 53 C LIG 1 -3.800 0.549 -4.131 0.00 0.00 +0.004 A ATOM 54 C LIG 1 -4.397 0.509 -5.392 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -4.390 -0.672 -6.132 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -3.787 -1.815 -5.610 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -3.192 -1.778 -4.348 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 34 51 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 58 ATOM 58 C LIG 1 -0.874 -3.549 2.129 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 59 C LIG 1 -1.954 -4.711 4.086 0.00 0.00 +0.007 C ATOM 60 C LIG 1 -2.197 -3.787 2.888 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -3.276 -4.407 1.998 0.00 0.00 +0.007 C ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 21