REMARK Name = BDB000230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.142 -0.829 0.161 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.447 0.476 -0.245 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.468 1.470 -0.193 0.00 0.00 +0.052 A ATOM 4 C LIG 1 0.170 1.151 0.209 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.147 -0.158 0.599 0.00 0.00 +0.039 A ATOM 6 C LIG 1 0.845 -1.145 0.580 0.00 0.00 +0.026 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 4.455 -1.534 0.373 0.00 0.00 -0.305 N ATOM 8 H LIG 1 4.655 -0.607 0.721 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.158 -1.911 0.116 0.00 0.00 +0.245 C ATOM 10 O LIG 1 2.814 -3.062 -0.122 0.00 0.00 -0.270 OA BRANCH 7 12 ATOM 11 C LIG 1 5.528 -3.307 1.708 0.00 0.00 +0.033 C ATOM 12 C LIG 1 5.543 -2.499 0.407 0.00 0.00 +0.100 C BRANCH 12 13 ATOM 13 C LIG 1 6.852 -1.769 0.159 0.00 0.00 -0.027 A ATOM 14 C LIG 1 7.535 -1.085 1.177 0.00 0.00 +0.005 A ATOM 15 C LIG 1 8.720 -0.397 0.904 0.00 0.00 +0.000 A ATOM 16 C LIG 1 9.232 -0.374 -0.391 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.559 -1.034 -1.415 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.375 -1.723 -1.144 0.00 0.00 +0.005 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 1 9 BRANCH 5 19 ATOM 19 C LIG 1 -1.511 -0.531 1.067 0.00 0.00 +0.244 C ATOM 20 N LIG 1 -2.549 0.249 0.615 0.00 0.00 -0.306 N ATOM 21 H LIG 1 -2.392 0.934 -0.113 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.663 -1.498 1.802 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.947 0.030 1.005 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 C LIG 1 -4.741 -0.716 -0.102 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 O LIG 1 -6.134 -0.750 0.236 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -6.520 -1.477 -0.285 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.213 -2.155 -0.327 0.00 0.00 +0.114 C BRANCH 27 28 ATOM 28 N LIG 1 -4.974 -2.887 -1.349 0.00 0.00 -0.311 NA ATOM 29 H LIG 1 -5.250 -2.274 -2.115 0.00 0.00 +0.122 HD BRANCH 28 30 ATOM 30 C LIG 1 -6.025 -3.824 -0.950 0.00 0.00 +0.054 C ATOM 31 C LIG 1 -6.550 -3.995 0.447 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -5.652 -5.040 -0.147 0.00 0.00 +0.020 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -4.595 1.371 1.437 0.00 0.00 +0.060 C BRANCH 33 34 ATOM 34 C LIG 1 -4.499 2.487 0.417 0.00 0.00 -0.046 A ATOM 35 C LIG 1 -3.437 3.402 0.466 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -3.325 4.411 -0.491 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.279 4.521 -1.501 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.346 3.626 -1.551 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.457 2.614 -0.596 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 20 23 ENDBRANCH 5 19 BRANCH 3 40 ATOM 40 N LIG 1 1.829 2.777 -0.680 0.00 0.00 -0.211 N ATOM 41 C LIG 1 1.331 3.073 -2.049 0.00 0.00 +0.157 C BRANCH 40 42 ATOM 42 S LIG 1 1.643 4.095 0.400 0.00 0.00 +0.042 S ATOM 43 O LIG 1 2.169 5.273 -0.259 0.00 0.00 -0.155 OA ATOM 44 O LIG 1 0.294 4.093 0.926 0.00 0.00 -0.155 OA ATOM 45 C LIG 1 2.777 3.659 1.704 0.00 0.00 +0.218 C ENDBRANCH 40 42 ENDBRANCH 3 40 TORSDOF 14