REMARK Name = BDB055235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.097 -1.023 1.995 0.00 0.00 +0.099 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.337 -1.405 0.030 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.511 -1.751 -0.439 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.167 -0.702 1.200 0.00 0.00 +0.218 C ATOM 5 O LIG 1 1.994 0.106 1.613 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 2.460 -1.159 -0.880 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.198 0.085 -1.786 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 0.805 0.114 -2.139 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 0.323 0.495 -1.375 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.638 1.407 -1.117 0.00 0.00 +0.073 C BRANCH 10 12 ATOM 11 C LIG 1 2.222 2.761 -3.228 0.00 0.00 +0.017 C ATOM 12 C LIG 1 2.781 2.618 -2.014 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 3.660 3.752 -1.562 0.00 0.00 +0.240 C ATOM 14 N LIG 1 3.803 3.868 -0.201 0.00 0.00 -0.311 N ATOM 15 H LIG 1 3.292 3.258 0.422 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.203 4.504 -2.366 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 4.596 4.921 0.404 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 5.806 4.364 1.167 0.00 0.00 -0.000 C ATOM 19 C LIG 1 6.808 3.692 0.227 0.00 0.00 +0.009 C ATOM 20 C LIG 1 6.490 5.489 1.945 0.00 0.00 +0.009 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 2.705 -2.404 -1.767 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 3.067 -3.677 -0.966 0.00 0.00 -0.009 C ATOM 23 C LIG 1 1.848 -4.570 -0.701 0.00 0.00 +0.003 C ATOM 24 C LIG 1 2.193 -5.744 0.220 0.00 0.00 +0.000 C ATOM 25 C LIG 1 3.660 -6.168 0.143 0.00 0.00 +0.000 C ATOM 26 C LIG 1 4.234 -5.958 -1.252 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.140 -4.500 -1.712 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -1.401 -0.883 1.179 0.00 0.00 +0.047 C BRANCH 28 29 ATOM 29 C LIG 1 -1.722 0.573 0.798 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 -0.637 1.119 0.040 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -0.286 1.871 0.562 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.043 0.707 -0.011 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 N LIG 1 -3.451 2.116 0.006 0.00 0.00 -0.275 N ATOM 34 H LIG 1 -2.801 2.810 -0.340 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 -4.716 2.598 0.168 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -4.952 3.790 0.041 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.608 1.638 0.500 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.006 1.963 0.708 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -7.185 2.888 1.917 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -7.648 2.548 -0.555 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -7.677 0.615 1.014 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -2.890 0.214 -1.470 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 -4.204 -0.009 -2.182 0.00 0.00 -0.046 A ATOM 44 C LIG 1 -4.691 0.940 -3.090 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -5.896 0.723 -3.759 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.628 -0.440 -3.520 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -6.156 -1.387 -2.615 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -4.949 -1.174 -1.947 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 0.031 -2.439 2.572 0.00 0.00 +0.158 C BRANCH 49 50 ATOM 50 N LIG 1 1.025 -2.522 3.623 0.00 0.00 -0.251 N ATOM 51 N LIG 1 0.709 -2.146 4.873 0.00 0.00 -0.066 NA ATOM 52 N LIG 1 1.793 -2.305 5.620 0.00 0.00 -0.138 NA ATOM 53 C LIG 1 2.783 -2.812 4.825 0.00 0.00 +0.156 A ATOM 54 C LIG 1 2.308 -2.969 3.545 0.00 0.00 +0.130 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 22