REMARK Name = BDB033919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.115 1.371 -2.154 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.300 1.680 -1.601 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.020 0.587 -1.176 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.495 -0.277 -1.009 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.762 2.819 -1.591 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.364 0.642 -0.605 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.465 -0.486 0.447 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.404 -0.281 1.436 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.110 0.435 1.298 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.792 -1.513 0.384 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.703 -1.332 2.399 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -4.285 -0.781 3.678 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.340 -1.448 4.315 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -5.870 -0.956 5.505 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.334 0.190 6.095 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.267 0.847 5.492 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -5.931 -2.586 3.824 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -5.135 -3.294 2.869 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -3.753 0.375 4.287 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -4.643 -2.366 1.774 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.433 0.412 -1.687 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.819 1.655 -2.500 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.470 2.801 -1.711 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -5.680 2.422 -0.852 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -6.768 1.859 -1.636 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -6.453 1.043 -2.164 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -7.505 1.524 -1.010 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 1.943 -0.335 -0.497 0.00 0.00 +0.234 C ATOM 29 N LIG 1 2.019 0.894 -1.104 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.944 1.314 -1.078 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.008 -1.114 -0.700 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.094 -0.682 0.470 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 3.097 -1.969 2.591 0.00 0.00 +0.213 C ATOM 34 N LIG 1 2.566 -1.728 1.348 0.00 0.00 -0.304 N ATOM 35 H LIG 1 1.668 -2.137 1.088 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.119 -1.424 2.989 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 2.783 -3.082 4.835 0.00 0.00 +0.013 C ATOM 38 C LIG 1 2.295 -2.972 3.397 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.336 -1.150 -0.294 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 5.163 -0.007 -0.805 0.00 0.00 +0.082 A ATOM 41 S LIG 1 6.806 -0.263 -1.234 0.00 0.00 -0.072 S ATOM 42 C LIG 1 6.956 1.393 -1.683 0.00 0.00 +0.041 A ATOM 43 C LIG 1 5.732 2.030 -1.472 0.00 0.00 +0.079 A ATOM 44 C LIG 1 5.621 3.410 -1.749 0.00 0.00 +0.030 A ATOM 45 C LIG 1 6.729 4.106 -2.251 0.00 0.00 +0.022 A ATOM 46 C LIG 1 7.934 3.443 -2.472 0.00 0.00 +0.042 A ATOM 47 CL LIG 1 9.285 4.318 -3.094 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 8.076 2.083 -2.188 0.00 0.00 +0.037 A ATOM 49 N LIG 1 4.720 1.225 -0.968 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 1.018 0.494 -3.425 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 2.230 -0.343 -3.774 0.00 0.00 -0.042 A ATOM 52 C LIG 1 2.158 -1.743 -3.687 0.00 0.00 +0.023 A ATOM 53 C LIG 1 3.273 -2.492 -4.037 0.00 0.00 +0.111 A ATOM 54 N LIG 1 4.444 -1.953 -4.442 0.00 0.00 -0.263 NA ATOM 55 C LIG 1 4.495 -0.602 -4.517 0.00 0.00 +0.111 A ATOM 56 C LIG 1 3.431 0.236 -4.197 0.00 0.00 +0.023 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17