REMARK Name = BDB019368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.141 -1.059 0.006 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.355 -0.292 0.242 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.310 -0.737 1.132 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.193 -1.840 1.672 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.341 0.963 -0.503 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.023 0.997 -1.202 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.410 -0.481 -1.293 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.871 -1.826 1.176 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.908 -2.507 0.430 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.888 -0.855 1.138 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.882 0.125 1.881 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.064 -1.667 1.991 0.00 0.00 +0.100 C ATOM 13 C LIG 1 3.474 -3.011 2.594 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 14 C LIG 1 6.068 0.316 -0.454 0.00 0.00 -0.010 A ATOM 15 C LIG 1 5.942 -1.077 -0.493 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.988 -1.732 0.295 0.00 0.00 +0.006 A ATOM 17 C LIG 1 4.146 -1.006 1.150 0.00 0.00 -0.027 A ATOM 18 C LIG 1 4.271 0.392 1.177 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.223 1.045 0.389 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 8.513 2.206 0.491 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.118 1.832 -0.894 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.067 1.005 -1.269 0.00 0.00 +0.042 A ATOM 23 S LIG 1 7.027 0.870 -2.984 0.00 0.00 -0.075 S ATOM 24 C LIG 1 8.384 1.907 -3.085 0.00 0.00 +0.156 A ATOM 25 N LIG 1 8.866 2.345 -1.945 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -0.056 1.566 -2.498 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.851 1.633 -2.844 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.544 0.171 1.369 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -4.419 0.210 0.193 0.00 0.00 -0.281 N ATOM 30 C LIG 1 -5.000 1.370 -0.291 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -4.906 2.499 0.149 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -5.766 0.992 -1.483 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.601 -0.376 -1.692 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -6.221 -0.998 -2.761 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -7.010 -0.214 -3.612 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.167 1.167 -3.388 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.537 1.787 -2.308 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -4.707 -0.951 -0.643 0.00 0.00 +0.144 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -4.283 -0.161 2.697 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -5.169 -1.408 2.652 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -5.120 1.029 3.182 0.00 0.00 +0.009 C ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 8