REMARK Name = BDB045306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.246 -1.992 -0.579 0.00 0.00 +0.097 A ATOM 2 S LIG 1 -0.267 -1.008 -2.037 0.00 0.00 -0.045 S ATOM 3 C LIG 1 -1.384 0.074 -1.256 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -1.828 1.206 -1.704 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -2.630 1.722 -0.515 0.00 0.00 +0.113 C ATOM 6 C LIG 1 -2.799 0.469 0.484 0.00 0.00 +0.151 C ATOM 7 C LIG 1 -1.709 2.778 0.148 0.00 0.00 +0.044 C ATOM 8 N LIG 1 -1.780 -0.411 -0.041 0.00 0.00 -0.313 N ATOM 9 C LIG 1 -1.130 -1.579 0.365 0.00 0.00 +0.043 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.866 -2.027 -0.524 0.00 0.00 +0.165 C ATOM 11 N LIG 1 1.943 -3.181 -0.465 0.00 0.00 -0.283 N ATOM 12 C LIG 1 0.557 -3.228 -0.539 0.00 0.00 +0.256 C ATOM 13 O LIG 1 -0.046 -4.304 -0.588 0.00 0.00 -0.269 OA ATOM 14 C LIG 1 2.609 -4.280 -1.175 0.00 0.00 +0.146 C ATOM 15 C LIG 1 3.631 -3.595 -2.096 0.00 0.00 +0.186 C ATOM 16 F LIG 1 4.883 -3.802 -1.596 0.00 0.00 -0.244 F ATOM 17 C LIG 1 3.328 -2.101 -1.979 0.00 0.00 +0.070 C BRANCH 10 20 ATOM 18 C LIG 1 3.244 1.750 0.330 0.00 0.00 +0.090 C ATOM 19 N LIG 1 3.592 0.350 -0.033 0.00 0.00 -0.294 N ATOM 20 C LIG 1 2.606 -0.627 0.091 0.00 0.00 +0.237 C ATOM 21 O LIG 1 1.569 -0.380 0.711 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 5.019 0.075 -0.241 0.00 0.00 +0.130 C ATOM 23 C LIG 1 5.843 0.590 0.944 0.00 0.00 +0.035 C ATOM 24 C LIG 1 7.337 0.357 0.896 0.00 0.00 +0.025 C ATOM 25 C LIG 1 6.497 -0.433 1.852 0.00 0.00 +0.025 C ATOM 26 N LIG 1 5.394 1.855 1.589 0.00 0.00 -0.307 NA ATOM 27 H LIG 1 4.872 1.621 2.437 0.00 0.00 +0.123 HD ATOM 28 C LIG 1 4.491 2.596 0.695 0.00 0.00 +0.104 C BRANCH 18 30 ATOM 29 C LIG 1 1.946 3.802 -0.498 0.00 0.00 +0.006 C ATOM 30 C LIG 1 2.432 2.395 -0.812 0.00 0.00 +0.020 C ENDBRANCH 18 30 ENDBRANCH 10 20 ENDBRANCH 1 12 BRANCH 6 31 ATOM 31 C LIG 1 -4.167 -0.198 0.471 0.00 0.00 -0.019 A ATOM 32 C LIG 1 -4.989 -0.114 1.609 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -6.254 -0.700 1.614 0.00 0.00 +0.142 A ATOM 34 F LIG 1 -7.000 -0.600 2.724 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -6.728 -1.377 0.495 0.00 0.00 +0.076 A ATOM 36 CL LIG 1 -8.287 -2.105 0.500 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -5.930 -1.470 -0.643 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -4.659 -0.885 -0.655 0.00 0.00 +0.007 A ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -3.928 2.396 -0.945 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.757 3.036 -0.021 0.00 0.00 +0.118 A ATOM 41 N LIG 1 -5.929 3.637 -0.323 0.00 0.00 -0.243 NA ATOM 42 C LIG 1 -6.299 3.605 -1.618 0.00 0.00 +0.129 A ATOM 43 CL LIG 1 -7.792 4.378 -1.956 0.00 0.00 -0.062 Cl ATOM 44 C LIG 1 -5.563 3.010 -2.624 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -4.360 2.398 -2.278 0.00 0.00 +0.010 A ENDBRANCH 5 39 BRANCH 9 46 ATOM 46 C LIG 1 -1.323 -2.273 1.696 0.00 0.00 +0.031 C ATOM 47 C LIG 1 -2.547 -3.189 1.705 0.00 0.00 +0.014 C ATOM 48 C LIG 1 -1.327 -1.333 2.903 0.00 0.00 +0.014 C ENDBRANCH 9 46 TORSDOF 6