REMARK Name = BDB019507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.796 1.416 -2.640 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.185 0.604 -1.708 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.182 -0.270 -1.226 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.802 -1.209 -0.235 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.469 -1.286 0.206 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.517 -0.428 -0.286 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -3.394 0.029 -1.948 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.709 -0.664 -1.880 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.148 0.530 -1.248 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -3.123 1.110 -2.761 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.905 -0.522 0.192 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.616 0.585 0.635 0.00 0.00 +0.121 A ATOM 13 N LIG 1 3.893 0.560 1.093 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 4.568 -0.620 1.127 0.00 0.00 +0.138 A ATOM 15 C LIG 1 3.915 -1.785 0.709 0.00 0.00 +0.047 A ATOM 16 C LIG 1 2.594 -1.735 0.245 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 5.922 -0.639 1.603 0.00 0.00 -0.305 N ATOM 18 C LIG 1 6.792 -1.732 1.495 0.00 0.00 +0.110 A ATOM 19 C LIG 1 8.059 -1.685 1.955 0.00 0.00 +0.104 A ATOM 20 N LIG 1 8.583 -0.542 2.565 0.00 0.00 -0.345 N ATOM 21 C LIG 1 7.729 0.562 2.662 0.00 0.00 +0.104 A ATOM 22 C LIG 1 6.464 0.516 2.202 0.00 0.00 +0.110 A BRANCH 20 23 ATOM 23 C LIG 1 9.985 -0.482 3.017 0.00 0.00 +0.196 C BRANCH 23 24 ATOM 24 C LIG 1 11.002 -0.365 1.874 0.00 0.00 +0.264 C ATOM 25 F LIG 1 11.065 -1.534 1.178 0.00 0.00 -0.204 F ATOM 26 F LIG 1 12.242 -0.196 2.424 0.00 0.00 -0.204 F ATOM 27 C LIG 1 10.755 0.779 0.910 0.00 0.00 +0.087 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 28 ATOM 28 C LIG 1 -2.750 -2.140 0.406 0.00 0.00 +0.245 C ATOM 29 N LIG 1 -3.823 -1.558 1.037 0.00 0.00 -0.307 N ATOM 30 H LIG 1 -3.956 -0.555 0.998 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -2.499 -3.339 0.427 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.770 -2.324 1.821 0.00 0.00 +0.145 C BRANCH 32 33 ATOM 33 C LIG 1 -5.992 -2.607 1.002 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -6.981 -1.483 0.940 0.00 0.00 +0.254 A ATOM 35 O LIG 1 -6.780 -0.406 1.496 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -8.125 -1.706 0.215 0.00 0.00 -0.326 N ATOM 37 H LIG 1 -8.776 -0.932 0.171 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -8.406 -2.873 -0.448 0.00 0.00 +0.016 A ATOM 39 C LIG 1 -9.706 -2.943 -1.187 0.00 0.00 +0.063 C ATOM 40 C LIG 1 -7.524 -3.881 -0.394 0.00 0.00 +0.024 A ATOM 41 C LIG 1 -6.282 -3.758 0.354 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.402 -4.976 0.304 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 4 28 BRANCH 1 43 ATOM 43 S LIG 1 -1.125 2.817 -3.360 0.00 0.00 +0.061 S ATOM 44 O LIG 1 0.298 2.575 -3.483 0.00 0.00 -0.152 OA ATOM 45 O LIG 1 -1.944 3.058 -4.535 0.00 0.00 -0.152 OA BRANCH 43 46 ATOM 46 C LIG 1 -1.345 4.221 -2.214 0.00 0.00 +0.112 C ATOM 47 C LIG 1 -1.442 5.558 -2.916 0.00 0.00 +0.034 C ATOM 48 C LIG 1 -2.677 4.926 -2.319 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 49 C LIG 1 -0.627 4.015 -0.916 0.00 0.00 +0.058 C BRANCH 49 51 ATOM 50 C LIG 1 0.635 5.815 0.300 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -0.519 5.199 0.008 0.00 0.00 -0.032 C ENDBRANCH 49 51 ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 11