REMARK Name = BDB057006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.647 -0.316 0.454 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.603 -0.233 -0.435 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.590 0.540 -0.109 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.236 0.841 -1.459 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.838 -0.364 -2.310 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.579 -0.676 -1.822 0.00 0.00 +0.140 C ATOM 7 O LIG 1 1.609 0.291 1.533 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.555 -0.285 0.766 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.386 0.481 1.555 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -2.315 1.490 1.536 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.629 -1.511 0.706 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.402 -0.108 2.396 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 -4.761 0.029 1.762 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -5.592 1.113 2.074 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.849 1.238 1.474 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -7.296 0.285 0.548 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -6.456 -0.788 0.224 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -5.199 -0.912 0.822 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 -8.611 0.408 -0.082 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -8.965 0.471 -1.424 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.050 0.450 -2.597 0.00 0.00 +0.067 C ATOM 22 N LIG 1 -10.329 0.561 -1.669 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 -10.983 0.561 -0.531 0.00 0.00 +0.156 A ATOM 24 S LIG 1 -10.032 0.465 0.887 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -0.864 -0.040 -3.689 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.791 0.116 -3.939 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 2.875 -1.187 0.087 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 4.740 0.388 -0.388 0.00 0.00 +0.220 C ATOM 29 N LIG 1 4.034 -0.387 0.510 0.00 0.00 -0.303 N ATOM 30 H LIG 1 4.008 -0.076 1.474 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 4.578 0.274 -1.603 0.00 0.00 -0.275 OA BRANCH 28 36 ATOM 32 C LIG 1 9.620 2.828 -0.792 0.00 0.00 +0.109 C ATOM 33 C LIG 1 8.246 3.439 -0.743 0.00 0.00 +0.212 C ATOM 34 N LIG 1 7.281 2.646 -0.179 0.00 0.00 -0.300 N ATOM 35 C LIG 1 5.840 2.785 -0.357 0.00 0.00 +0.122 C ATOM 36 C LIG 1 5.728 1.380 0.269 0.00 0.00 +0.109 C ATOM 37 C LIG 1 7.220 1.195 -0.076 0.00 0.00 +0.122 C ATOM 38 O LIG 1 8.020 4.564 -1.182 0.00 0.00 -0.276 OA ENDBRANCH 28 36 ENDBRANCH 27 29 BRANCH 27 39 ATOM 39 C LIG 1 2.870 -2.596 0.763 0.00 0.00 -0.011 C ATOM 40 C LIG 1 4.175 -3.340 0.399 0.00 0.00 +0.013 C ATOM 41 C LIG 1 2.770 -2.523 2.300 0.00 0.00 +0.013 C ATOM 42 C LIG 1 1.694 -3.444 0.244 0.00 0.00 +0.013 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 9