REMARK Name = BDB043615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.221 0.420 -1.107 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.540 -0.641 1.140 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.190 -1.512 0.742 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.306 0.524 0.438 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.244 1.615 1.009 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.862 -0.651 2.579 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 0.664 -0.238 3.505 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 -0.397 0.434 2.809 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 0.029 1.184 2.333 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 0.050 -1.400 4.284 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 -1.391 -2.296 2.554 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -1.638 -1.318 2.423 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -0.375 -2.574 3.434 0.00 0.00 +0.216 C ATOM 14 O LIG 1 0.127 -3.683 3.583 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -2.019 -3.320 1.741 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 -3.374 -3.800 2.297 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -3.238 -4.357 3.718 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 -4.960 -2.407 0.858 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.462 -2.709 2.264 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 3.127 0.221 2.829 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 4.138 -0.273 3.885 0.00 0.00 -0.015 C ATOM 22 C LIG 1 4.787 -1.602 3.494 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.566 -0.349 5.298 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.120 -0.961 -1.594 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.901 -1.490 -1.220 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -0.005 -1.710 -1.438 0.00 0.00 +0.217 C ATOM 27 O LIG 1 0.070 -2.643 -0.633 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.229 -1.550 -2.336 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -1.063 -2.460 -3.584 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -0.034 -2.027 -4.616 0.00 0.00 -0.039 A ATOM 31 C LIG 1 1.318 -2.483 -4.611 0.00 0.00 -0.015 A ATOM 32 C LIG 1 2.211 -1.973 -5.590 0.00 0.00 -0.018 A ATOM 33 C LIG 1 3.556 -2.380 -5.603 0.00 0.00 +0.008 A ATOM 34 C LIG 1 4.040 -3.294 -4.670 0.00 0.00 +0.001 A ATOM 35 C LIG 1 3.182 -3.819 -3.716 0.00 0.00 +0.001 A ATOM 36 C LIG 1 1.756 -1.058 -6.550 0.00 0.00 +0.008 A ATOM 37 C LIG 1 0.430 -0.642 -6.566 0.00 0.00 +0.001 A ATOM 38 C LIG 1 1.842 -3.425 -3.692 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -0.456 -1.126 -5.613 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -1.669 -0.130 -2.718 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -2.230 0.807 -1.655 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -2.610 2.138 -2.017 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -3.084 3.019 -1.013 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -3.451 4.335 -1.342 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -3.349 4.805 -2.648 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.892 3.961 -3.647 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.183 2.579 0.311 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -2.826 1.281 0.655 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -2.531 2.648 -3.337 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -2.359 0.404 -0.317 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 2.485 1.076 -1.691 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 2.368 1.474 -3.167 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 1.369 2.592 -3.488 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 1.833 4.006 -3.132 0.00 0.00 +0.103 C BRANCH 54 55 ATOM 55 N LIG 1 1.809 4.267 -1.700 0.00 0.00 -0.326 N ATOM 56 H LIG 1 0.986 3.949 -1.202 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 C LIG 1 2.822 4.734 -0.914 0.00 0.00 +0.135 C ATOM 58 S LIG 1 4.393 5.020 -1.414 0.00 0.00 -0.019 S BRANCH 57 59 ATOM 59 N LIG 1 2.550 4.904 0.413 0.00 0.00 -0.297 N ATOM 60 H LIG 1 3.389 4.943 0.982 0.00 0.00 +0.154 HD BRANCH 59 61 ATOM 61 C LIG 1 1.341 5.090 1.109 0.00 0.00 +0.033 A ATOM 62 C LIG 1 1.366 4.891 2.496 0.00 0.00 +0.023 A ATOM 63 C LIG 1 0.214 5.077 3.264 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -0.966 5.495 2.656 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -0.989 5.734 1.284 0.00 0.00 +0.002 A ATOM 66 C LIG 1 0.159 5.533 0.513 0.00 0.00 +0.023 A ENDBRANCH 59 61 ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 25