REMARK Name = BDB054257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 1.271 0.077 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.123 1.394 -0.463 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.172 1.885 -1.350 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.144 0.541 -0.102 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.014 -0.326 0.758 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.464 0.785 -0.868 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N LIG 1 5.414 -0.281 -0.581 0.00 0.00 -0.301 N ATOM 8 H LIG 1 5.682 -0.383 0.402 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.372 -1.467 -1.282 0.00 0.00 +0.251 C ATOM 10 O LIG 1 4.749 -1.602 -2.333 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 6.197 -2.602 -0.673 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 6.664 -2.254 0.626 0.00 0.00 -0.483 OA BRANCH 12 13 ATOM 13 C LIG 1 7.387 -3.197 1.302 0.00 0.00 +0.121 A ATOM 14 C LIG 1 7.754 -4.454 0.820 0.00 0.00 +0.045 A ATOM 15 C LIG 1 8.500 -5.322 1.623 0.00 0.00 +0.004 A ATOM 16 C LIG 1 8.881 -4.938 2.908 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.517 -3.684 3.393 0.00 0.00 +0.004 A ATOM 18 C LIG 1 7.773 -2.818 2.590 0.00 0.00 +0.045 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 5.041 2.169 -0.565 0.00 0.00 +0.152 C BRANCH 19 20 ATOM 20 C LIG 1 5.300 2.381 0.906 0.00 0.00 +0.307 C ATOM 21 O LIG 1 5.609 1.501 1.693 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 5.218 3.679 1.278 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 5.002 4.303 0.560 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -0.249 1.109 -1.079 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 O LIG 1 0.013 2.098 -2.085 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.817 2.225 -2.582 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -0.137 -0.290 -1.724 0.00 0.00 +0.046 C BRANCH 27 28 ATOM 28 C LIG 1 -1.243 -0.565 -2.765 0.00 0.00 +0.080 C BRANCH 28 31 ATOM 29 N LIG 1 -2.836 -1.335 -1.051 0.00 0.00 -0.303 N ATOM 30 H LIG 1 -2.167 -2.076 -0.899 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -2.629 -0.494 -2.118 0.00 0.00 +0.217 C ATOM 32 O LIG 1 -3.461 0.309 -2.528 0.00 0.00 -0.275 OA BRANCH 29 33 ATOM 33 C LIG 1 -4.109 -1.454 -0.318 0.00 0.00 +0.162 C BRANCH 33 34 ATOM 34 C LIG 1 -5.255 -1.946 -1.269 0.00 0.00 +0.241 C ATOM 35 N LIG 1 -6.564 -1.870 -0.818 0.00 0.00 -0.258 N ATOM 36 C LIG 1 -7.605 -1.634 -1.808 0.00 0.00 +0.140 C ATOM 37 O LIG 1 -4.996 -2.395 -2.392 0.00 0.00 -0.273 OA BRANCH 35 38 ATOM 38 C LIG 1 -7.021 -2.331 0.445 0.00 0.00 +0.127 A ATOM 39 N LIG 1 -8.213 -1.861 0.878 0.00 0.00 -0.240 NA ATOM 40 C LIG 1 -8.671 -2.280 2.079 0.00 0.00 +0.113 A ATOM 41 C LIG 1 -8.001 -3.180 2.884 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -6.798 -3.690 2.421 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -6.305 -3.269 1.186 0.00 0.00 +0.044 A ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 44 ATOM 44 C LIG 1 -4.417 -0.253 0.626 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -4.790 1.048 -0.085 0.00 0.00 +0.010 C BRANCH 44 47 ATOM 46 C LIG 1 -3.558 0.992 2.706 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -3.262 -0.048 1.634 0.00 0.00 +0.002 C ENDBRANCH 44 47 ENDBRANCH 33 44 ENDBRANCH 29 33 ENDBRANCH 28 31 BRANCH 28 48 ATOM 48 C LIG 1 -0.985 -1.839 -3.612 0.00 0.00 -0.005 C ATOM 49 C LIG 1 -0.885 -3.154 -2.838 0.00 0.00 +0.008 C ATOM 50 C LIG 1 -2.017 -1.978 -4.737 0.00 0.00 +0.008 C ENDBRANCH 28 48 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 0.444 2.424 1.054 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.254 3.850 0.488 0.00 0.00 -0.009 C ATOM 53 C LIG 1 -0.310 4.788 1.583 0.00 0.00 +0.003 C ATOM 54 C LIG 1 0.786 5.564 2.304 0.00 0.00 +0.000 C ATOM 55 C LIG 1 1.564 6.465 1.344 0.00 0.00 +0.000 C ATOM 56 C LIG 1 1.591 5.938 -0.090 0.00 0.00 +0.000 C ATOM 57 C LIG 1 1.549 4.415 -0.128 0.00 0.00 +0.003 C ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22