REMARK Name = BDB038601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.375 0.137 -1.172 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -3.042 0.564 -1.141 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.006 -0.351 -1.291 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.270 -1.650 -1.523 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.546 -2.093 -1.595 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.613 -1.217 -1.418 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.664 0.063 -1.170 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.443 -0.775 -1.302 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.543 -1.960 -1.562 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.628 0.058 -1.055 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.208 1.352 -0.769 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.131 2.341 -0.487 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.489 2.000 -0.506 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.917 0.684 -0.804 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.963 -0.306 -1.079 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.280 1.421 -0.819 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.392 0.350 -0.809 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.934 0.406 0.547 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.409 -0.233 1.143 0.00 0.00 +0.123 HD BRANCH 18 20 ATOM 20 C LIG 1 7.367 0.095 0.604 0.00 0.00 +0.058 C ATOM 21 C LIG 1 7.924 0.617 1.939 0.00 0.00 +0.047 C ATOM 22 C LIG 1 9.218 -0.088 2.335 0.00 0.00 +0.161 C ATOM 23 O LIG 1 9.896 -0.580 1.185 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 9.182 -1.639 0.545 0.00 0.00 +0.161 C ATOM 25 C LIG 1 7.673 -1.398 0.482 0.00 0.00 +0.047 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -5.555 1.910 0.219 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -5.489 1.078 -0.928 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -6.528 1.175 -1.875 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -7.590 2.068 -1.703 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.636 2.894 -0.580 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -6.619 2.817 0.374 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -4.988 -0.354 2.319 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -4.273 0.881 2.147 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -4.524 1.895 1.256 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -3.644 2.857 1.469 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -2.795 2.456 2.472 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -3.188 1.270 2.872 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -8.721 3.815 -0.406 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.606 4.552 -0.264 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -3.791 -3.558 -1.868 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.272 -4.460 -0.754 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.874 -4.603 -1.274 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 8