REMARK Name = BDB043825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.399 -1.895 0.631 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.050 -0.370 -0.395 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.879 -0.908 -1.234 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.201 -0.575 0.674 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.147 0.217 1.615 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.868 0.848 -0.518 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.360 1.049 -1.978 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.910 -0.170 -2.766 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.103 -0.892 -2.127 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.401 -0.091 -2.203 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.734 0.300 -3.639 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.574 1.035 -4.302 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.274 0.237 -4.210 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -5.008 0.970 0.559 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -7.498 2.841 1.020 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -6.981 3.382 -0.132 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -7.604 3.905 -1.041 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -5.617 3.256 -0.121 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -5.250 2.434 0.999 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -6.433 2.575 1.940 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -9.104 4.384 2.104 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -8.871 3.036 1.445 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.736 0.182 1.729 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -3.842 0.461 2.040 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -0.446 -1.935 1.744 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -0.862 -1.943 2.674 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.790 -1.343 1.783 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.288 -1.095 2.883 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 1.551 -1.085 0.469 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 2.580 -0.085 0.725 0.00 0.00 -0.288 N ATOM 31 H LIG 1 3.010 -0.147 1.638 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 3.201 0.591 -0.281 0.00 0.00 +0.303 C ATOM 33 N LIG 1 4.213 1.452 0.106 0.00 0.00 -0.286 N ATOM 34 C LIG 1 4.756 1.511 1.457 0.00 0.00 +0.133 C ATOM 35 O LIG 1 2.868 0.438 -1.454 0.00 0.00 -0.253 OA BRANCH 33 36 ATOM 36 C LIG 1 5.013 2.076 -0.952 0.00 0.00 +0.137 C BRANCH 36 37 ATOM 37 C LIG 1 6.144 1.183 -1.471 0.00 0.00 +0.181 C BRANCH 37 38 ATOM 38 O LIG 1 7.126 0.994 -0.447 0.00 0.00 -0.352 OA BRANCH 38 39 ATOM 39 C LIG 1 8.345 0.482 -0.968 0.00 0.00 +0.322 C BRANCH 39 40 ATOM 40 O LIG 1 9.114 1.501 -1.601 0.00 0.00 -0.352 OA BRANCH 40 41 ATOM 41 C LIG 1 9.559 2.478 -0.651 0.00 0.00 +0.190 C BRANCH 41 42 ATOM 42 C LIG 1 10.396 3.552 -1.349 0.00 0.00 +0.187 C BRANCH 42 43 ATOM 43 O LIG 1 11.773 3.181 -1.473 0.00 0.00 -0.381 OA ATOM 44 C LIG 1 12.016 2.242 -2.513 0.00 0.00 +0.194 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 BRANCH 29 45 ATOM 45 C LIG 1 2.111 -2.397 -0.115 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 3.265 -2.991 0.661 0.00 0.00 -0.045 A ATOM 47 C LIG 1 3.041 -3.796 1.781 0.00 0.00 +0.007 A ATOM 48 C LIG 1 4.117 -4.307 2.511 0.00 0.00 +0.046 A ATOM 49 C LIG 1 5.433 -4.021 2.140 0.00 0.00 +0.120 A ATOM 50 C LIG 1 5.665 -3.221 1.023 0.00 0.00 +0.046 A ATOM 51 C LIG 1 4.588 -2.709 0.291 0.00 0.00 +0.007 A BRANCH 49 52 ATOM 52 O LIG 1 6.386 -4.583 2.944 0.00 0.00 -0.495 OA ATOM 53 C LIG 1 7.743 -4.306 2.619 0.00 0.00 +0.277 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 29 45 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 54 ATOM 54 C LIG 1 -2.342 -3.114 0.640 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 -3.106 -3.314 1.907 0.00 0.00 +0.038 A ATOM 56 N LIG 1 -4.170 -2.537 2.304 0.00 0.00 -0.348 N ATOM 57 H LIG 1 -4.533 -1.703 1.851 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 -4.630 -3.040 3.488 0.00 0.00 +0.196 A ATOM 59 N LIG 1 -3.934 -4.085 3.870 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 -2.989 -4.267 2.896 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 24