REMARK Name = BDB022810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.393 4.287 -0.949 0.00 0.00 +0.014 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.144 2.920 -1.047 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -4.498 2.271 0.306 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -4.739 0.785 -0.006 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -3.726 0.457 -1.118 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -3.288 1.820 -1.715 0.00 0.00 +0.037 C ATOM 7 C LIG 1 -5.387 3.170 -1.939 0.00 0.00 +0.014 C BRANCH 5 8 ATOM 8 N LIG 1 -2.547 -0.300 -0.703 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -1.721 -0.951 -1.596 0.00 0.00 +0.146 A ATOM 10 C LIG 1 -0.574 -1.333 -0.917 0.00 0.00 +0.058 A ATOM 11 C LIG 1 0.448 -1.914 -1.679 0.00 0.00 +0.129 A ATOM 12 N LIG 1 0.231 -2.147 -2.990 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 -0.946 -1.759 -3.516 0.00 0.00 +0.225 A ATOM 14 C LIG 1 -0.770 -0.985 0.445 0.00 0.00 +0.032 A ATOM 15 N LIG 1 -1.963 -1.127 -2.907 0.00 0.00 -0.218 NA ATOM 16 C LIG 1 -1.988 -0.350 0.551 0.00 0.00 +0.089 A BRANCH 11 17 ATOM 17 N LIG 1 1.704 -2.221 -1.168 0.00 0.00 -0.343 N ATOM 18 H LIG 1 2.040 -1.518 -0.510 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 2.348 -2.364 -1.940 0.00 0.00 +0.144 HD ENDBRANCH 11 17 ENDBRANCH 5 8 BRANCH 3 20 ATOM 20 O LIG 1 -5.636 2.860 0.923 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -5.703 2.497 1.824 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -6.081 0.576 -0.460 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -6.621 1.288 -0.062 0.00 0.00 +0.210 HD ENDBRANCH 4 22 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -2.528 4.611 0.285 0.00 0.00 +0.036 C BRANCH 24 30 ATOM 25 C LIG 1 2.032 0.579 2.470 0.00 0.00 +0.128 A ATOM 26 N LIG 1 1.881 1.156 1.266 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 0.880 2.034 1.077 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -0.022 2.372 2.099 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -1.105 3.229 1.836 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -1.321 3.748 0.552 0.00 0.00 -0.047 A ATOM 31 C LIG 1 -0.373 3.476 -0.434 0.00 0.00 +0.006 A ATOM 32 C LIG 1 0.182 1.804 3.361 0.00 0.00 +0.013 A ATOM 33 C LIG 1 0.700 2.616 -0.169 0.00 0.00 +0.028 A ATOM 34 C LIG 1 1.222 0.899 3.550 0.00 0.00 +0.044 A BRANCH 25 36 ATOM 35 C LIG 1 3.802 -0.939 1.704 0.00 0.00 +0.406 C ATOM 36 N LIG 1 2.996 -0.409 2.665 0.00 0.00 -0.236 N ATOM 37 H LIG 1 3.106 -0.820 3.578 0.00 0.00 +0.160 HD ATOM 38 O LIG 1 3.846 -0.668 0.513 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 O LIG 1 4.590 -1.877 2.300 0.00 0.00 -0.450 OA BRANCH 39 40 ATOM 40 C LIG 1 5.609 -2.454 1.468 0.00 0.00 +0.234 C BRANCH 40 41 ATOM 41 C LIG 1 5.050 -3.576 0.594 0.00 0.00 +0.041 C BRANCH 41 42 ATOM 42 C LIG 1 6.151 -4.204 -0.260 0.00 0.00 +0.003 C BRANCH 42 44 ATOM 43 C LIG 1 5.006 -6.451 -0.654 0.00 0.00 +0.004 C ATOM 44 C LIG 1 5.630 -5.214 -1.284 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 25 36 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 13