REMARK Name = BDB043303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.181 -1.152 0.751 0.00 0.00 +0.293 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.580 -0.818 0.280 0.00 0.00 -0.306 N ATOM 3 H LIG 1 -2.716 -1.567 0.954 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.321 -0.266 0.161 0.00 0.00 +0.261 C ATOM 5 O LIG 1 -1.120 0.826 -0.373 0.00 0.00 -0.271 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.780 -0.156 -0.215 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.626 -1.174 -1.015 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.900 -1.837 -2.213 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.403 -0.842 -3.275 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.542 -0.207 -4.069 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.432 -1.268 -4.712 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.943 -2.282 -3.693 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.803 -2.894 -2.879 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.628 0.473 0.925 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.031 -0.534 1.864 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.503 -0.059 2.575 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.966 1.669 1.658 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.027 2.423 2.278 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.464 2.942 1.580 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.007 1.284 2.798 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -1.306 3.160 2.470 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -2.277 2.485 3.440 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -1.513 2.018 4.683 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.020 -0.363 0.823 0.00 0.00 -0.281 N ATOM 25 H LIG 1 0.932 0.523 1.300 0.00 0.00 +0.152 HD ATOM 26 C LIG 1 2.034 -0.549 -0.083 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.059 -1.492 -0.874 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.162 0.487 -0.017 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.428 -0.163 -0.472 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.211 -0.790 -1.258 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.226 -1.053 0.699 0.00 0.00 +0.098 S ATOM 32 O LIG 1 4.249 -1.732 1.514 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 6.320 -1.744 0.065 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.865 0.220 1.607 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.350 -0.212 2.959 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.293 0.839 3.550 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.483 1.029 2.773 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 8.297 0.756 1.376 0.00 0.00 +0.177 C ATOM 39 C LIG 1 6.879 1.067 0.892 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.842 1.732 -0.857 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 2.700 1.506 -2.345 0.00 0.00 -0.045 A ATOM 42 C LIG 1 3.831 1.498 -3.174 0.00 0.00 +0.004 A ATOM 43 C LIG 1 3.701 1.278 -4.546 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.442 1.067 -5.104 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.312 1.076 -4.290 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.439 1.296 -2.917 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 O LIG 1 -0.496 -1.527 2.084 0.00 0.00 -0.341 OA BRANCH 47 48 ATOM 48 C LIG 1 0.180 -2.729 2.500 0.00 0.00 +0.275 C BRANCH 48 49 ATOM 49 C LIG 1 -0.515 -4.016 2.060 0.00 0.00 +0.413 C ATOM 50 F LIG 1 -1.804 -4.035 2.471 0.00 0.00 -0.168 F ATOM 51 F LIG 1 0.096 -5.101 2.582 0.00 0.00 -0.168 F ATOM 52 F LIG 1 -0.519 -4.152 0.717 0.00 0.00 -0.168 F ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20