REMARK Name = BDB058396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.622 0.380 0.281 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.498 -0.107 1.167 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -2.885 0.692 -0.158 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -3.106 1.155 -1.277 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.460 0.394 -0.607 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 1.502 -1.083 -0.837 0.00 0.00 -0.302 N ATOM 7 H LIG 1 1.636 -0.561 -1.705 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 0.572 -0.557 0.034 0.00 0.00 +0.234 C ATOM 9 O LIG 1 0.568 -0.805 1.240 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 2.674 -1.772 -0.315 0.00 0.00 +0.160 C BRANCH 10 13 ATOM 11 N LIG 1 4.758 -1.246 0.850 0.00 0.00 -0.284 N ATOM 12 H LIG 1 4.593 -2.170 1.232 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 3.776 -0.735 0.015 0.00 0.00 +0.238 C ATOM 14 O LIG 1 3.756 0.391 -0.481 0.00 0.00 -0.273 OA BRANCH 11 18 ATOM 15 C LIG 1 8.328 0.524 2.265 0.00 0.00 +0.120 A ATOM 16 C LIG 1 7.944 -0.754 2.663 0.00 0.00 +0.047 A ATOM 17 C LIG 1 6.753 -1.313 2.178 0.00 0.00 +0.027 A ATOM 18 C LIG 1 5.932 -0.604 1.292 0.00 0.00 +0.034 A ATOM 19 C LIG 1 6.322 0.674 0.896 0.00 0.00 +0.027 A ATOM 20 C LIG 1 7.512 1.231 1.381 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 10.313 0.513 3.573 0.00 0.00 +0.277 C ATOM 22 O LIG 1 9.457 1.186 2.658 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 23 ATOM 23 C LIG 1 3.183 -2.844 -1.284 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 3.638 -2.307 -2.644 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 4.133 -3.422 -3.525 0.00 0.00 +0.305 C ATOM 26 O LIG 1 4.240 -4.601 -3.231 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 4.481 -2.983 -4.748 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 4.786 -3.785 -5.221 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 29 ATOM 29 C LIG 1 0.122 1.800 -0.741 0.00 0.00 +0.152 C BRANCH 29 30 ATOM 30 C LIG 1 1.036 1.888 -1.928 0.00 0.00 +0.307 C ATOM 31 O LIG 1 1.354 0.973 -2.672 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 1.527 3.128 -2.104 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 2.154 3.050 -2.852 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 3 34 ATOM 34 C LIG 1 -4.018 0.348 0.829 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -5.085 1.324 0.608 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -5.376 1.430 -0.355 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -5.175 2.451 1.391 0.00 0.00 +0.261 C ATOM 38 O LIG 1 -4.533 2.589 2.428 0.00 0.00 -0.269 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.075 3.472 0.905 0.00 0.00 +0.103 A ATOM 40 N LIG 1 -6.204 4.679 1.559 0.00 0.00 -0.351 N ATOM 41 H LIG 1 -5.686 4.916 2.396 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 -7.111 5.493 0.926 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -7.591 4.787 -0.174 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -8.549 5.394 -1.008 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -8.984 6.688 -0.704 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -8.489 7.376 0.402 0.00 0.00 +0.022 A ATOM 47 CL LIG 1 -10.156 7.444 -1.717 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 -7.538 6.788 1.242 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -6.939 3.521 -0.176 0.00 0.00 +0.041 A ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 50 ATOM 50 C LIG 1 -4.531 -1.077 0.565 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -3.493 -2.146 0.812 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -2.835 -2.756 -0.268 0.00 0.00 +0.012 A ATOM 53 C LIG 1 -1.812 -3.696 -0.061 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -1.447 -4.039 1.259 0.00 0.00 -0.018 A ATOM 55 C LIG 1 -0.419 -4.974 1.466 0.00 0.00 +0.008 A ATOM 56 C LIG 1 0.238 -5.564 0.386 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -0.124 -5.228 -0.915 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -2.118 -3.437 2.335 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -1.141 -4.298 -1.138 0.00 0.00 +0.008 A ATOM 60 C LIG 1 -3.130 -2.500 2.115 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 3 34 TORSDOF 18