REMARK Name = BDB043839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.083 -1.646 0.324 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.904 -0.414 0.450 0.00 0.00 -0.229 N ATOM 3 C LIG 1 1.492 0.002 -0.745 0.00 0.00 +0.243 C ATOM 4 O LIG 1 0.856 0.170 -1.784 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 3.017 0.232 -0.693 0.00 0.00 +0.164 C ATOM 6 N LIG 1 3.266 1.628 -1.067 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.946 1.906 -1.992 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.433 2.707 -0.248 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.297 3.833 -0.726 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 3.755 2.497 1.241 0.00 0.00 +0.159 C ATOM 11 C LIG 1 2.651 1.802 2.057 0.00 0.00 +0.041 C ATOM 12 C LIG 1 1.238 1.861 1.480 0.00 0.00 +0.099 C ATOM 13 C LIG 1 0.589 0.487 1.470 0.00 0.00 +0.223 C ATOM 14 O LIG 1 -0.226 0.225 2.358 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 N LIG 1 5.014 1.757 1.324 0.00 0.00 -0.301 N ATOM 16 H LIG 1 5.474 1.485 0.459 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 5.793 1.750 2.459 0.00 0.00 +0.251 C ATOM 18 O LIG 1 5.448 2.283 3.510 0.00 0.00 -0.272 OA BRANCH 17 19 ATOM 19 C LIG 1 7.113 0.983 2.326 0.00 0.00 +0.324 C BRANCH 19 20 ATOM 20 O LIG 1 7.386 0.483 1.021 0.00 0.00 -0.483 OA BRANCH 20 21 ATOM 21 C LIG 1 8.033 1.301 0.136 0.00 0.00 +0.121 A ATOM 22 C LIG 1 8.276 2.665 0.303 0.00 0.00 +0.045 A ATOM 23 C LIG 1 8.921 3.389 -0.705 0.00 0.00 +0.004 A ATOM 24 C LIG 1 9.318 2.756 -1.882 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.071 1.397 -2.055 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.428 0.675 -1.049 0.00 0.00 +0.045 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 10 15 BRANCH 5 27 ATOM 27 C LIG 1 3.725 -0.681 -1.708 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 3.780 -2.131 -1.298 0.00 0.00 -0.045 A ATOM 29 C LIG 1 4.538 -2.533 -0.189 0.00 0.00 +0.004 A ATOM 30 C LIG 1 4.619 -3.881 0.162 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.955 -4.840 -0.600 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.204 -4.452 -1.707 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.110 -3.104 -2.051 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 1 2 BRANCH 1 36 ATOM 34 N LIG 1 -2.172 -0.644 0.619 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -1.834 -0.278 1.515 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.335 -1.345 -0.212 0.00 0.00 +0.235 C ATOM 37 O LIG 1 -1.703 -1.746 -1.316 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -3.545 -0.315 0.235 0.00 0.00 +0.163 C BRANCH 38 41 ATOM 39 N LIG 1 -5.074 1.593 0.532 0.00 0.00 -0.314 N ATOM 40 H LIG 1 -5.495 1.264 -0.331 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -3.978 0.928 1.038 0.00 0.00 +0.234 C ATOM 42 O LIG 1 -3.390 1.293 2.055 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -5.589 2.804 1.136 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 -4.842 4.037 0.627 0.00 0.00 +0.022 C BRANCH 44 46 ATOM 45 C LIG 1 -6.769 5.684 0.893 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -5.308 5.378 1.222 0.00 0.00 -0.016 C ATOM 47 C LIG 1 -5.072 5.456 2.731 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 48 ATOM 48 C LIG 1 -4.486 -1.503 0.491 0.00 0.00 +0.069 C BRANCH 48 49 ATOM 49 C LIG 1 -5.811 -1.392 -0.205 0.00 0.00 -0.020 A ATOM 50 C LIG 1 -6.044 -1.459 -1.616 0.00 0.00 +0.003 A ATOM 51 C LIG 1 -7.413 -1.285 -1.822 0.00 0.00 +0.047 A ATOM 52 C LIG 1 -7.992 -1.279 -3.097 0.00 0.00 +0.026 A ATOM 53 C LIG 1 -7.144 -1.456 -4.194 0.00 0.00 +0.002 A ATOM 54 C LIG 1 -5.774 -1.637 -4.021 0.00 0.00 +0.001 A ATOM 55 N LIG 1 -7.995 -1.148 -0.584 0.00 0.00 -0.360 N ATOM 56 H LIG 1 -8.986 -1.027 -0.427 0.00 0.00 +0.165 HD ATOM 57 C LIG 1 -5.212 -1.643 -2.739 0.00 0.00 +0.010 A ATOM 58 C LIG 1 -7.041 -1.205 0.396 0.00 0.00 +0.087 A ENDBRANCH 48 49 ENDBRANCH 38 48 ENDBRANCH 34 38 ENDBRANCH 1 36 BRANCH 1 59 ATOM 59 C LIG 1 0.068 -2.526 1.592 0.00 0.00 +0.032 C BRANCH 59 60 ATOM 60 C LIG 1 -0.616 -3.896 1.450 0.00 0.00 +0.004 C BRANCH 60 61 ATOM 61 C LIG 1 0.128 -4.896 0.558 0.00 0.00 +0.015 C BRANCH 61 62 ATOM 62 C LIG 1 -0.458 -5.056 -0.846 0.00 0.00 +0.077 C BRANCH 62 63 ATOM 63 N LIG 1 -1.811 -5.595 -0.794 0.00 0.00 -0.330 NA ATOM 64 H LIG 1 -1.790 -6.559 -0.468 0.00 0.00 +0.118 HD ATOM 65 H LIG 1 -2.204 -5.614 -1.736 0.00 0.00 +0.118 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 20