REMARK Name = BDB043963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.101 -0.491 -0.271 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.907 -1.513 0.060 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.018 -1.693 1.047 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.982 -1.784 -0.755 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.105 -1.245 -1.860 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.024 -2.836 -0.290 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 4.325 -2.284 -0.703 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.402 -2.168 -1.708 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.038 -1.379 0.051 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.822 -1.192 1.248 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.102 -0.571 -0.723 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 6.717 0.367 0.204 0.00 0.00 -0.269 N ATOM 13 H LIG 1 6.568 0.234 1.198 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 7.246 1.555 -0.182 0.00 0.00 +0.401 C ATOM 15 O LIG 1 7.366 1.920 -1.340 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 7.607 2.249 0.918 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 8.091 3.577 0.686 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 6.964 4.563 0.854 0.00 0.00 -0.010 A ATOM 19 C LIG 1 6.272 4.652 2.071 0.00 0.00 +0.007 A ATOM 20 C LIG 1 5.226 5.563 2.224 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.867 6.398 1.166 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.551 6.321 -0.046 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.593 5.405 -0.203 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 7.128 -1.435 -1.473 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 7.934 -2.383 -0.617 0.00 0.00 -0.045 A ATOM 26 C LIG 1 7.612 -3.746 -0.569 0.00 0.00 +0.004 A ATOM 27 C LIG 1 8.379 -4.628 0.197 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.467 -4.158 0.928 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.793 -2.803 0.892 0.00 0.00 +0.000 A ATOM 30 C LIG 1 9.033 -1.921 0.120 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 2.883 -3.329 1.157 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 3.897 -4.348 1.548 0.00 0.00 +0.038 A ATOM 33 N LIG 1 5.088 -4.012 2.143 0.00 0.00 -0.348 N ATOM 34 H LIG 1 5.411 -3.071 2.335 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 5.758 -5.168 2.407 0.00 0.00 +0.196 A ATOM 36 N LIG 1 5.080 -6.219 2.007 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 3.921 -5.724 1.472 0.00 0.00 +0.133 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 P LIG 1 -1.147 -0.991 -1.680 0.00 0.00 +0.222 P ATOM 39 O LIG 1 -1.803 0.146 -2.399 0.00 0.00 -0.289 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.183 -1.808 -2.688 0.00 0.00 -0.342 OA ATOM 41 H LIG 1 0.664 -1.338 -2.878 0.00 0.00 +0.218 HD ENDBRANCH 38 40 BRANCH 38 42 ATOM 42 C LIG 1 -2.269 -2.293 -1.160 0.00 0.00 +0.112 C BRANCH 42 43 ATOM 43 C LIG 1 -3.160 -1.991 0.046 0.00 0.00 +0.087 C BRANCH 43 46 ATOM 44 N LIG 1 -4.694 -0.496 -1.164 0.00 0.00 -0.303 N ATOM 45 H LIG 1 -5.097 -1.346 -1.532 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -3.801 -0.615 -0.126 0.00 0.00 +0.217 C ATOM 47 O LIG 1 -3.490 0.312 0.619 0.00 0.00 -0.275 OA BRANCH 44 48 ATOM 48 C LIG 1 -5.484 0.720 -1.334 0.00 0.00 +0.162 C BRANCH 48 49 ATOM 49 C LIG 1 -6.734 0.643 -0.420 0.00 0.00 +0.234 C ATOM 50 N LIG 1 -7.405 1.835 -0.259 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -7.149 2.633 -0.832 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -7.134 -0.397 0.103 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 -8.657 1.917 0.497 0.00 0.00 +0.164 C BRANCH 53 54 ATOM 54 C LIG 1 -9.774 1.332 -0.385 0.00 0.00 +0.231 C ATOM 55 O LIG 1 -10.414 1.972 -1.212 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -9.936 -0.026 -0.274 0.00 0.00 -0.328 N ATOM 57 H LIG 1 -10.546 -0.453 -0.961 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 -9.121 -0.576 0.002 0.00 0.00 +0.145 HD ENDBRANCH 53 54 BRANCH 53 59 ATOM 59 C LIG 1 -9.002 3.365 0.875 0.00 0.00 +0.086 C BRANCH 59 60 ATOM 60 C LIG 1 -7.995 4.057 1.740 0.00 0.00 +0.038 A ATOM 61 N LIG 1 -7.020 3.438 2.492 0.00 0.00 -0.348 N ATOM 62 H LIG 1 -6.829 2.448 2.549 0.00 0.00 +0.166 HD ATOM 63 C LIG 1 -6.312 4.411 3.138 0.00 0.00 +0.196 A ATOM 64 N LIG 1 -6.777 5.607 2.861 0.00 0.00 -0.244 NA ATOM 65 C LIG 1 -7.824 5.401 2.002 0.00 0.00 +0.133 A ENDBRANCH 59 60 ENDBRANCH 53 59 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 66 ATOM 66 C LIG 1 -5.864 1.012 -2.813 0.00 0.00 +0.015 C ATOM 67 C LIG 1 -4.687 1.684 -3.538 0.00 0.00 +0.010 C BRANCH 66 69 ATOM 68 C LIG 1 -7.591 -0.883 -3.151 0.00 0.00 +0.004 C ATOM 69 C LIG 1 -6.327 -0.201 -3.652 0.00 0.00 +0.002 C ENDBRANCH 66 69 ENDBRANCH 48 66 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 70 ATOM 70 C LIG 1 -4.209 -3.096 0.343 0.00 0.00 -0.005 C ATOM 71 C LIG 1 -3.599 -4.499 0.373 0.00 0.00 +0.008 C ATOM 72 C LIG 1 -4.906 -2.830 1.685 0.00 0.00 +0.008 C ENDBRANCH 43 70 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 1 38 BRANCH 1 73 ATOM 73 C LIG 1 0.493 0.918 -0.463 0.00 0.00 +0.035 C BRANCH 73 74 ATOM 74 C LIG 1 1.389 1.431 0.681 0.00 0.00 -0.015 C ATOM 75 C LIG 1 0.631 1.531 2.005 0.00 0.00 +0.007 C ATOM 76 C LIG 1 1.966 2.801 0.312 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 1 73 TORSDOF 28