REMARK Name = BDB030662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.895 -0.886 -0.610 0.00 0.00 +0.035 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 4.670 -1.428 -0.969 0.00 0.00 -0.018 A ATOM 3 C LIG 1 3.422 -0.844 -0.689 0.00 0.00 +0.012 A ATOM 4 C LIG 1 2.220 -1.525 -0.941 0.00 0.00 -0.047 A ATOM 5 C LIG 1 2.270 -2.817 -1.475 0.00 0.00 +0.003 A ATOM 6 C LIG 1 3.497 -3.413 -1.761 0.00 0.00 +0.001 A ATOM 7 C LIG 1 4.685 -2.723 -1.510 0.00 0.00 +0.008 A BRANCH 2 11 ATOM 8 C LIG 1 8.305 0.709 -0.185 0.00 0.00 +0.124 A ATOM 9 C LIG 1 7.378 0.531 0.848 0.00 0.00 +0.005 A ATOM 10 C LIG 1 6.187 -0.164 0.574 0.00 0.00 +0.016 A ATOM 11 C LIG 1 5.923 -0.702 -0.699 0.00 0.00 -0.017 A ATOM 12 C LIG 1 6.891 -0.534 -1.701 0.00 0.00 +0.012 A ATOM 13 C LIG 1 8.077 0.160 -1.446 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 9.476 1.365 0.089 0.00 0.00 -0.492 OA BRANCH 14 16 ATOM 15 C LIG 1 10.948 2.522 -1.411 0.00 0.00 +0.048 C ATOM 16 C LIG 1 9.623 2.571 -0.672 0.00 0.00 +0.225 C ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 9 17 ATOM 17 C LIG 1 7.631 1.088 2.228 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 7.449 2.583 2.323 0.00 0.00 +0.309 C ATOM 19 O LIG 1 7.049 3.357 1.469 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 7.767 3.048 3.552 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 7.608 4.013 3.482 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 2 11 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.480 -1.190 0.833 0.00 0.00 +0.012 C BRANCH 22 23 ATOM 23 C LIG 1 -0.848 -0.539 1.214 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 C LIG 1 -2.008 -1.071 0.419 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -2.551 -2.286 0.619 0.00 0.00 -0.280 N ATOM 26 C LIG 1 -3.593 -2.381 -0.276 0.00 0.00 +0.347 A ATOM 27 O LIG 1 -4.384 -3.304 -0.393 0.00 0.00 -0.245 OA ATOM 28 N LIG 1 -3.556 -1.197 -1.007 0.00 0.00 -0.209 N ATOM 29 N LIG 1 -2.558 -0.377 -0.537 0.00 0.00 -0.153 NA BRANCH 25 30 ATOM 30 C LIG 1 -2.250 -3.309 1.603 0.00 0.00 +0.125 C ATOM 31 C LIG 1 -1.602 -4.532 0.973 0.00 0.00 +0.027 C ENDBRANCH 25 30 BRANCH 28 32 ATOM 32 C LIG 1 -4.539 -0.774 -1.974 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 C LIG 1 -5.690 -0.042 -1.331 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.633 1.339 -1.127 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.694 2.012 -0.513 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -7.845 1.330 -0.073 0.00 0.00 -0.042 A ATOM 37 C LIG 1 -7.881 -0.060 -0.272 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -6.820 -0.736 -0.887 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -8.991 2.104 0.602 0.00 0.00 -0.013 C ATOM 40 C LIG 1 -10.180 1.213 1.028 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -9.543 3.166 -0.373 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -8.466 2.804 1.874 0.00 0.00 +0.015 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 14