REMARK Name = BDB044705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.895 -1.617 0.422 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.246 -0.848 0.608 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.049 0.129 0.808 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.934 -2.627 -0.277 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.434 -0.996 -0.245 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.050 -2.413 -0.260 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.743 -2.911 1.031 0.00 0.00 -0.009 C ATOM 8 C LIG 1 3.836 -1.970 1.545 0.00 0.00 +0.003 C ATOM 9 C LIG 1 4.695 -2.641 2.623 0.00 0.00 +0.000 C ATOM 10 C LIG 1 3.965 -3.742 3.393 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.477 -3.447 3.528 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.783 -3.294 2.169 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.108 -0.435 -1.663 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 0.584 0.895 -1.484 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.136 1.541 -1.970 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.259 -0.444 -2.696 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 3.625 0.102 -2.208 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 3.557 1.597 -1.897 0.00 0.00 +0.216 C ATOM 19 N LIG 1 4.499 2.155 -1.079 0.00 0.00 -0.315 N ATOM 20 H LIG 1 4.286 3.130 -0.896 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.689 2.326 -2.380 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.313 1.456 -0.101 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 6.452 2.316 0.430 0.00 0.00 +0.037 C BRANCH 23 24 ATOM 24 C LIG 1 7.511 2.579 -0.638 0.00 0.00 +0.105 C BRANCH 24 25 ATOM 25 N LIG 1 8.658 3.281 -0.096 0.00 0.00 -0.315 N ATOM 26 H LIG 1 8.659 4.293 -0.109 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 9.638 2.618 0.606 0.00 0.00 +0.210 C ATOM 28 O LIG 1 9.623 1.409 0.813 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 10.733 3.507 1.129 0.00 0.00 +0.109 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 4.791 -0.164 -3.204 0.00 0.00 -0.005 C ATOM 31 C LIG 1 5.192 -1.641 -3.221 0.00 0.00 +0.008 C ATOM 32 C LIG 1 4.498 0.313 -4.630 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 -2.139 -1.082 1.170 0.00 0.00 +0.205 C BRANCH 33 34 ATOM 34 O LIG 1 -3.227 -0.828 0.274 0.00 0.00 -0.355 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.029 0.355 -0.509 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 -3.487 1.634 0.232 0.00 0.00 +0.245 C ATOM 37 N LIG 1 -4.795 1.756 0.687 0.00 0.00 -0.299 N ATOM 38 C LIG 1 -5.813 0.708 0.686 0.00 0.00 +0.110 C ATOM 39 C LIG 1 -7.134 1.266 0.176 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -7.650 2.402 1.072 0.00 0.00 +0.124 C ATOM 41 C LIG 1 -6.547 3.019 1.939 0.00 0.00 +0.050 C ATOM 42 C LIG 1 -5.209 3.062 1.208 0.00 0.00 +0.110 C ATOM 43 O LIG 1 -2.671 2.551 0.397 0.00 0.00 -0.273 OA BRANCH 40 44 ATOM 44 O LIG 1 -8.214 3.451 0.277 0.00 0.00 -0.351 OA BRANCH 44 45 ATOM 45 C LIG 1 -9.476 3.121 -0.292 0.00 0.00 +0.322 C BRANCH 45 46 ATOM 46 O LIG 1 -9.966 4.242 -1.016 0.00 0.00 -0.357 OA ATOM 47 C LIG 1 -11.222 3.970 -1.618 0.00 0.00 +0.196 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 -3.737 0.245 -1.873 0.00 0.00 +0.076 C BRANCH 48 49 ATOM 49 C LIG 1 -2.892 -0.449 -2.921 0.00 0.00 -0.044 A ATOM 50 C LIG 1 -2.721 -1.838 -2.889 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -1.935 -2.480 -3.850 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -1.313 -1.739 -4.850 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -1.475 -0.356 -4.891 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -2.259 0.287 -3.931 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 55 ATOM 55 C LIG 1 -2.564 -2.159 2.181 0.00 0.00 +0.041 C BRANCH 55 56 ATOM 56 C LIG 1 -3.655 -1.663 3.134 0.00 0.00 +0.003 C BRANCH 56 58 ATOM 57 C LIG 1 -3.063 -3.215 5.077 0.00 0.00 +0.004 C ATOM 58 C LIG 1 -4.139 -2.733 4.115 0.00 0.00 -0.003 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 25