REMARK Name = BDB019481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.109 2.129 2.669 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.596 1.048 1.982 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.546 0.020 2.101 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.249 -1.216 1.478 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.050 -1.390 0.762 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.885 -0.357 0.644 0.00 0.00 -0.012 A ATOM 7 C LIG 1 -2.660 0.548 2.849 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -3.923 -0.147 3.219 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.607 0.874 1.265 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -2.352 1.857 3.165 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.132 -0.548 -0.105 0.00 0.00 +0.019 A ATOM 12 C LIG 1 2.977 -1.623 0.075 0.00 0.00 +0.124 A ATOM 13 N LIG 1 4.127 -1.819 -0.608 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 4.480 -0.900 -1.523 0.00 0.00 +0.218 A ATOM 15 N LIG 1 3.726 0.183 -1.771 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 2.583 0.332 -1.067 0.00 0.00 +0.124 A BRANCH 14 17 ATOM 17 N LIG 1 5.637 -1.092 -2.244 0.00 0.00 -0.297 N ATOM 18 C LIG 1 6.237 0.038 -2.956 0.00 0.00 +0.123 C ATOM 19 C LIG 1 7.745 0.144 -2.632 0.00 0.00 +0.103 C ATOM 20 N LIG 1 8.524 -1.066 -2.978 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 9.767 -1.113 -2.211 0.00 0.00 +0.105 C ATOM 22 C LIG 1 7.723 -2.298 -2.803 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.524 -2.181 -1.834 0.00 0.00 +0.123 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -2.183 -2.357 1.565 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -2.604 -2.847 0.351 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -2.395 -2.334 -0.499 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.528 -2.800 2.651 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.632 -3.860 0.248 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -4.971 -3.196 0.103 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -5.214 -2.576 -1.240 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -4.350 -2.558 -2.114 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -6.445 -2.007 -1.445 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -6.588 -1.601 -2.361 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -7.436 -1.940 -0.498 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -8.710 -1.259 -0.889 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -7.215 -2.474 0.710 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -5.954 -3.131 1.029 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -5.878 -3.681 2.427 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 -0.409 3.685 2.693 0.00 0.00 +0.061 S ATOM 40 O LIG 1 0.988 3.450 3.010 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 -1.248 4.482 3.568 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 -0.488 4.432 1.029 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -1.806 5.123 0.735 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -1.470 3.826 0.050 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 0.840 5.007 0.624 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 1.638 5.222 -1.757 0.00 0.00 +0.004 C ATOM 47 C LIG 1 0.919 5.682 -0.723 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9