REMARK Name = BDB044755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.061 -0.476 -1.568 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -2.897 0.910 -1.467 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.645 1.488 -1.689 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.545 0.698 -2.026 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.700 -0.684 -2.118 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.952 -1.268 -1.892 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 0.618 1.389 -2.226 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.692 0.676 -2.842 0.00 0.00 +0.232 C BRANCH 8 9 ATOM 9 C LIG 1 2.802 1.680 -3.139 0.00 0.00 +0.082 C BRANCH 9 10 ATOM 10 C LIG 1 3.947 1.054 -3.926 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 O LIG 1 4.494 -0.077 -3.249 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 5.538 0.112 -2.389 0.00 0.00 +0.121 A ATOM 13 C LIG 1 6.130 -1.068 -1.930 0.00 0.00 +0.048 A ATOM 14 C LIG 1 7.210 -1.026 -1.044 0.00 0.00 +0.033 A ATOM 15 C LIG 1 7.709 0.200 -0.586 0.00 0.00 +0.086 A ATOM 16 C LIG 1 7.114 1.377 -1.052 0.00 0.00 +0.033 A ATOM 17 C LIG 1 6.032 1.337 -1.942 0.00 0.00 +0.048 A BRANCH 15 18 ATOM 18 N LIG 1 8.816 0.296 0.279 0.00 0.00 -0.149 NA ATOM 19 N LIG 1 8.670 -0.431 1.286 0.00 0.00 -0.149 NA BRANCH 19 20 ATOM 20 C LIG 1 9.781 -0.306 2.137 0.00 0.00 +0.086 A ATOM 21 C LIG 1 11.025 -0.853 1.791 0.00 0.00 +0.032 A ATOM 22 C LIG 1 12.118 -0.745 2.657 0.00 0.00 +0.035 A ATOM 23 C LIG 1 11.960 -0.091 3.887 0.00 0.00 +0.126 A ATOM 24 C LIG 1 10.719 0.449 4.251 0.00 0.00 +0.035 A ATOM 25 C LIG 1 9.635 0.334 3.374 0.00 0.00 +0.032 A BRANCH 23 26 ATOM 26 N LIG 1 13.101 0.027 4.803 0.00 0.00 +0.056 N ATOM 27 O LIG 1 14.190 -0.431 4.428 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 12.909 0.576 5.897 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.412 -1.109 -1.326 0.00 0.00 +0.068 C BRANCH 29 30 ATOM 30 CA LIG 1 -4.832 -1.121 0.152 0.00 0.00 +0.184 C BRANCH 30 31 ATOM 31 N LIG 1 -6.240 -1.551 0.273 0.00 0.00 -0.335 N ATOM 32 H LIG 1 -6.361 -2.560 0.163 0.00 0.00 +0.147 HD BRANCH 31 34 ATOM 33 C LIG 1 -7.220 0.722 0.072 0.00 0.00 +0.060 C ATOM 34 C LIG 1 -7.385 -0.783 0.085 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -8.579 -1.385 -0.084 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -9.878 -0.694 -0.275 0.00 0.00 +0.187 C ATOM 37 O LIG 1 -10.496 -0.855 -1.323 0.00 0.00 -0.287 OA BRANCH 36 38 ATOM 38 C LIG 1 -10.436 0.138 0.828 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -9.977 0.044 2.150 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -10.538 0.850 3.144 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -11.561 1.745 2.828 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -12.030 1.834 1.518 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -11.472 1.030 0.521 0.00 0.00 +0.012 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 44 ATOM 44 C LIG 1 -3.951 -2.120 0.907 0.00 0.00 +0.326 C ATOM 45 O LIG 1 -4.037 -3.339 0.852 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 OXT LIG 1 -3.016 -1.537 1.683 0.00 0.00 -0.479 OA ATOM 47 HXT LIG 1 -2.538 -2.286 2.095 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 30 44 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 17