REMARK Name = BDB025546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.700 0.235 -3.505 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.084 0.886 -2.234 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.113 0.169 -1.045 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -0.684 -0.990 -1.025 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.815 2.123 -2.501 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.284 1.997 -3.949 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.169 1.205 -4.604 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.410 -0.685 -2.615 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.786 -1.057 -1.897 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.815 -0.054 -3.678 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.416 0.167 -4.728 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.793 -1.126 -2.616 0.00 0.00 +0.102 C ATOM 13 C LIG 1 2.960 -2.424 -3.415 0.00 0.00 +0.033 C BRANCH 12 18 ATOM 14 C LIG 1 4.027 -1.488 1.556 0.00 0.00 -0.008 A ATOM 15 C LIG 1 4.495 -0.428 0.770 0.00 0.00 +0.029 A ATOM 16 C LIG 1 4.121 -0.307 -0.576 0.00 0.00 +0.046 A ATOM 17 CL LIG 1 4.732 1.070 -1.427 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 3.273 -1.253 -1.177 0.00 0.00 -0.009 A ATOM 19 C LIG 1 2.804 -2.312 -0.374 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.179 -2.431 0.968 0.00 0.00 +0.009 A BRANCH 14 23 ATOM 21 C LIG 1 6.993 -1.544 2.867 0.00 0.00 +0.067 C ATOM 22 C LIG 1 5.673 -1.599 3.554 0.00 0.00 +0.053 A ATOM 23 C LIG 1 4.415 -1.589 2.963 0.00 0.00 +0.042 A ATOM 24 S LIG 1 3.208 -1.684 4.188 0.00 0.00 -0.075 S ATOM 25 C LIG 1 4.435 -1.727 5.379 0.00 0.00 +0.156 A ATOM 26 N LIG 1 5.671 -1.672 4.940 0.00 0.00 -0.252 NA ENDBRANCH 14 23 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -3.506 1.269 -3.994 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -3.725 1.096 -4.925 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -1.603 0.880 0.233 0.00 0.00 +0.200 C BRANCH 29 30 ATOM 30 N LIG 1 -3.035 0.672 0.404 0.00 0.00 -0.239 N ATOM 31 N LIG 1 -3.597 -0.545 0.277 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 -4.904 -0.407 0.464 0.00 0.00 -0.134 NA ATOM 33 C LIG 1 -5.152 0.907 0.716 0.00 0.00 +0.086 A ATOM 34 C LIG 1 -3.980 1.620 0.685 0.00 0.00 +0.134 A BRANCH 33 35 ATOM 35 C LIG 1 -6.549 1.504 0.989 0.00 0.00 +0.041 C ATOM 36 C LIG 1 -6.931 1.843 2.407 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -7.574 0.676 1.718 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 -0.753 0.573 1.522 0.00 0.00 -0.007 C ATOM 39 C LIG 1 -0.858 -0.881 2.017 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -1.206 1.492 2.681 0.00 0.00 +0.013 C ATOM 41 C LIG 1 0.732 0.896 1.244 0.00 0.00 +0.013 C ENDBRANCH 29 38 ENDBRANCH 3 29 TORSDOF 9