REMARK Name = BDB023430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.761 -0.690 1.112 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.348 -2.357 -0.667 0.00 0.00 +0.401 C ATOM 3 N LIG 1 -1.091 -1.866 0.573 0.00 0.00 -0.270 N ATOM 4 H LIG 1 -0.591 -2.487 1.195 0.00 0.00 +0.153 HD ATOM 5 O LIG 1 -2.124 -1.852 -1.466 0.00 0.00 -0.226 OA BRANCH 2 6 ATOM 6 O LIG 1 -0.642 -3.494 -0.852 0.00 0.00 -0.451 OA BRANCH 6 8 ATOM 7 C LIG 1 0.130 -3.546 -3.148 0.00 0.00 +0.048 C ATOM 8 C LIG 1 -0.817 -4.140 -2.122 0.00 0.00 +0.230 C ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 -3.134 -1.123 1.684 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -4.015 -1.586 0.728 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -3.738 -1.530 -0.251 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.429 -1.046 2.874 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.384 -1.919 1.037 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 C LIG 1 -6.293 -0.755 0.781 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -6.959 -0.598 -0.439 0.00 0.00 +0.054 A ATOM 16 C LIG 1 -7.787 0.503 -0.657 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -7.902 1.423 0.376 0.00 0.00 +0.156 A ATOM 18 N LIG 1 -7.269 1.315 1.569 0.00 0.00 -0.259 NA ATOM 19 C LIG 1 -6.478 0.232 1.743 0.00 0.00 +0.116 A BRANCH 16 20 ATOM 20 O LIG 1 -8.384 0.549 -1.882 0.00 0.00 -0.491 OA BRANCH 20 21 ATOM 21 C LIG 1 -9.330 1.586 -2.142 0.00 0.00 +0.226 C ATOM 22 C LIG 1 -8.640 2.818 -2.699 0.00 0.00 +0.048 C ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 23 ATOM 23 C LIG 1 -0.905 0.005 2.179 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 0.230 0.877 1.622 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 1.325 0.099 0.886 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 2.525 0.981 0.530 0.00 0.00 +0.096 C BRANCH 26 27 ATOM 27 C LIG 1 3.420 1.288 1.719 0.00 0.00 +0.213 C ATOM 28 N LIG 1 4.472 2.136 1.525 0.00 0.00 -0.311 N ATOM 29 H LIG 1 5.038 2.255 2.356 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 3.246 0.811 2.838 0.00 0.00 -0.276 OA BRANCH 28 31 ATOM 31 C LIG 1 4.976 2.659 0.272 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 5.890 1.693 -0.426 0.00 0.00 -0.009 A ATOM 33 C LIG 1 6.983 1.102 0.229 0.00 0.00 +0.054 A ATOM 34 C LIG 1 7.818 0.224 -0.456 0.00 0.00 +0.139 A ATOM 35 C LIG 1 7.525 -0.016 -1.796 0.00 0.00 +0.156 A ATOM 36 N LIG 1 6.489 0.539 -2.471 0.00 0.00 -0.259 NA ATOM 37 C LIG 1 5.700 1.380 -1.770 0.00 0.00 +0.116 A BRANCH 34 38 ATOM 38 O LIG 1 8.909 -0.425 0.040 0.00 0.00 -0.491 OA BRANCH 38 39 ATOM 39 C LIG 1 9.198 -0.324 1.434 0.00 0.00 +0.226 C ATOM 40 C LIG 1 10.082 0.879 1.716 0.00 0.00 +0.048 C ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 17