REMARK Name = BDB020295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.033 -0.359 -0.111 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.213 0.256 -0.090 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.217 -0.268 0.852 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.248 0.785 1.292 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -3.821 1.569 0.199 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -5.046 2.187 0.387 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -5.643 2.172 1.460 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -3.089 1.618 -1.066 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -1.579 1.434 -0.883 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.247 -1.368 0.571 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.952 -1.495 0.270 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -3.325 -2.431 1.216 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -2.824 -2.446 2.096 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.241 -1.614 -0.919 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.951 -3.663 0.797 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.335 -4.434 2.019 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -5.865 -4.187 2.752 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -5.532 -5.329 3.981 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -4.284 -5.894 3.837 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -3.593 -5.378 2.703 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 1.156 0.266 -0.992 0.00 0.00 +0.144 C BRANCH 21 25 ATOM 22 N LIG 1 5.214 0.702 0.528 0.00 0.00 -0.181 NA ATOM 23 C LIG 1 5.090 0.093 -0.826 0.00 0.00 +0.109 C ATOM 24 C LIG 1 3.703 0.390 -1.393 0.00 0.00 +0.022 C ATOM 25 C LIG 1 2.576 -0.124 -0.476 0.00 0.00 +0.017 C ATOM 26 C LIG 1 2.809 0.436 0.946 0.00 0.00 +0.022 C ATOM 27 C LIG 1 4.210 0.112 1.457 0.00 0.00 +0.109 C BRANCH 22 28 ATOM 28 S LIG 1 6.826 0.714 1.119 0.00 0.00 +0.032 S ATOM 29 O LIG 1 7.680 1.129 0.027 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 7.041 -0.539 1.809 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 6.760 2.052 2.316 0.00 0.00 +0.188 C BRANCH 31 33 ATOM 32 C LIG 1 9.196 2.809 2.280 0.00 0.00 +0.009 C ATOM 33 C LIG 1 8.063 2.210 3.115 0.00 0.00 +0.005 C ATOM 34 C LIG 1 7.808 3.099 4.336 0.00 0.00 +0.009 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 22 28 ENDBRANCH 21 25 BRANCH 21 35 ATOM 35 N LIG 1 0.919 -0.020 -2.430 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 1.608 0.491 -2.979 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 0.927 -1.439 -2.821 0.00 0.00 +0.054 C ATOM 38 C LIG 1 1.498 -1.576 -4.243 0.00 0.00 +0.019 C ATOM 39 C LIG 1 1.619 -3.043 -4.665 0.00 0.00 +0.002 C ATOM 40 C LIG 1 0.541 -3.943 -4.062 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -0.735 -3.170 -3.767 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -0.496 -2.030 -2.771 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 21 35 ENDBRANCH 1 21 BRANCH 6 43 ATOM 43 O LIG 1 -5.506 2.807 -0.769 0.00 0.00 -0.410 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.699 3.509 -0.576 0.00 0.00 +0.151 A ATOM 45 C LIG 1 -6.685 4.849 -0.181 0.00 0.00 +0.083 A ATOM 46 CL LIG 1 -5.207 5.687 0.115 0.00 0.00 -0.080 Cl ATOM 47 C LIG 1 -7.893 5.532 -0.033 0.00 0.00 +0.024 A ATOM 48 C LIG 1 -9.101 4.878 -0.290 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -9.105 3.542 -0.701 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -7.901 2.854 -0.852 0.00 0.00 +0.048 A ENDBRANCH 43 44 ENDBRANCH 6 43 TORSDOF 12