REMARK Name = BDB053314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.001 -2.757 -1.265 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.060 -2.357 0.953 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.156 -2.509 -0.407 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -2.013 -2.230 -0.877 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.004 -2.522 1.562 0.00 0.00 -0.274 OA BRANCH 2 8 ATOM 6 C LIG 1 -3.753 -0.478 0.162 0.00 0.00 +0.239 C ATOM 7 N LIG 1 -3.487 -1.691 0.759 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -2.384 -2.026 1.676 0.00 0.00 +0.162 C ATOM 9 C LIG 1 -2.890 -3.264 2.421 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -3.802 -3.939 1.403 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -4.472 -2.763 0.714 0.00 0.00 +0.109 C ATOM 12 O LIG 1 -4.789 -0.316 -0.498 0.00 0.00 -0.273 OA BRANCH 6 13 ATOM 13 C LIG 1 -2.716 0.653 0.274 0.00 0.00 +0.185 C BRANCH 13 16 ATOM 14 C LIG 1 -1.000 2.147 -2.761 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -1.192 1.742 -1.326 0.00 0.00 +0.211 C ATOM 16 N LIG 1 -2.323 1.001 -1.091 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -3.071 1.045 -1.776 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -0.408 2.064 -0.438 0.00 0.00 -0.276 OA ENDBRANCH 13 16 BRANCH 13 19 ATOM 19 C LIG 1 -3.314 1.847 1.035 0.00 0.00 +0.204 C BRANCH 19 20 ATOM 20 O LIG 1 -4.290 2.512 0.241 0.00 0.00 -0.284 OA BRANCH 20 21 ATOM 21 P LIG 1 -5.809 2.578 0.736 0.00 0.00 +0.472 P ATOM 22 O LIG 1 -6.784 3.215 -0.189 0.00 0.00 -0.228 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.172 1.082 1.154 0.00 0.00 -0.303 OA ATOM 24 H LIG 1 -6.158 0.499 0.359 0.00 0.00 +0.222 HD ENDBRANCH 21 23 BRANCH 21 25 ATOM 25 O LIG 1 -5.714 3.300 2.158 0.00 0.00 -0.303 OA ATOM 26 H LIG 1 -6.593 3.629 2.420 0.00 0.00 +0.222 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 13 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 0.732 -1.419 -1.508 0.00 0.00 +0.236 C ATOM 28 N LIG 1 1.395 -0.940 -0.399 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.506 -1.589 0.380 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 0.691 -0.823 -2.583 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.373 0.143 -0.502 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 3.700 -0.502 -0.949 0.00 0.00 +0.231 C ATOM 33 O LIG 1 4.015 -1.662 -0.683 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.553 0.298 -1.655 0.00 0.00 -0.328 N ATOM 35 H LIG 1 5.475 -0.079 -1.836 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 4.476 1.307 -1.606 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 2.537 0.845 0.856 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 3.408 2.088 0.814 0.00 0.00 -0.037 A ATOM 39 C LIG 1 4.781 2.096 1.199 0.00 0.00 -0.015 A ATOM 40 C LIG 1 5.508 3.311 1.095 0.00 0.00 -0.018 A ATOM 41 C LIG 1 6.864 3.358 1.460 0.00 0.00 +0.008 A ATOM 42 C LIG 1 7.523 2.223 1.925 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.833 1.024 2.030 0.00 0.00 +0.001 A ATOM 44 C LIG 1 4.876 4.470 0.624 0.00 0.00 +0.008 A ATOM 45 C LIG 1 3.537 4.452 0.250 0.00 0.00 +0.001 A ATOM 46 C LIG 1 5.483 0.961 1.673 0.00 0.00 +0.009 A ATOM 47 C LIG 1 2.810 3.272 0.344 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -0.440 -3.365 -2.612 0.00 0.00 +0.141 C ATOM 49 C LIG 1 -0.977 -4.782 -2.449 0.00 0.00 +0.040 C BRANCH 48 50 ATOM 50 O LIG 1 -1.485 -2.570 -3.196 0.00 0.00 -0.390 OA ATOM 51 H LIG 1 -1.056 -1.729 -3.460 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 16