REMARK Name = BDB020319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.135 -0.503 1.640 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.101 -0.899 0.936 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.812 0.152 0.348 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.476 1.315 0.595 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.172 -2.302 0.505 0.00 0.00 +0.127 C ATOM 6 C LIG 1 0.241 -3.284 1.605 0.00 0.00 +0.130 C ATOM 7 N LIG 1 1.497 -2.924 2.250 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.237 -3.941 2.842 0.00 0.00 +0.408 C ATOM 9 O LIG 1 1.972 -5.132 2.702 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.621 -1.530 2.679 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 3.061 0.878 1.009 0.00 0.00 -0.310 N ATOM 12 H LIG 1 2.621 1.591 1.578 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 2.285 -0.208 0.648 0.00 0.00 +0.235 C ATOM 14 O LIG 1 2.523 -0.908 -0.334 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 4.176 1.306 0.196 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 3.722 2.861 -3.264 0.00 0.00 +0.125 A ATOM 17 C LIG 1 3.171 4.115 -2.944 0.00 0.00 +0.008 A ATOM 18 C LIG 1 2.894 4.416 -1.598 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.199 3.510 -0.583 0.00 0.00 +0.006 A ATOM 20 C LIG 1 3.774 2.271 -0.890 0.00 0.00 -0.027 A ATOM 21 C LIG 1 4.012 1.951 -2.237 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 4.522 1.370 -4.951 0.00 0.00 +0.277 C ATOM 23 O LIG 1 3.953 2.624 -4.596 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 2.891 5.161 -3.996 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 1.456 5.396 -4.163 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 1.332 6.044 -4.941 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 1.034 4.516 -4.469 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 -2.048 -0.186 -0.534 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 -2.304 0.764 -1.644 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -1.591 0.596 -2.355 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.316 2.213 -1.397 0.00 0.00 +0.054 C ATOM 32 C LIG 1 -2.750 2.881 -2.725 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -3.356 4.278 -2.557 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -2.782 5.054 -1.365 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -3.025 4.259 -0.063 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -3.181 2.740 -0.249 0.00 0.00 +0.019 C BRANCH 34 37 ATOM 37 C LIG 1 -1.290 5.427 -1.521 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 -1.041 6.309 -2.659 0.00 0.00 -0.330 NA ATOM 39 H LIG 1 -0.030 6.289 -2.856 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 -1.446 5.909 -3.503 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -3.270 -0.516 0.345 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -4.532 -0.848 -0.461 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -5.678 -1.274 0.462 0.00 0.00 +0.017 C BRANCH 43 44 ATOM 44 C LIG 1 -6.972 -1.578 -0.293 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 -7.559 -0.335 -0.797 0.00 0.00 -0.195 NA ATOM 46 H LIG 1 -7.031 0.204 -1.483 0.00 0.00 +0.148 HD BRANCH 45 47 ATOM 47 S LIG 1 -9.219 -0.213 -0.979 0.00 0.00 +0.027 S ATOM 48 O LIG 1 -9.464 1.090 -1.554 0.00 0.00 -0.158 OA ATOM 49 O LIG 1 -9.843 -0.638 0.253 0.00 0.00 -0.158 OA ATOM 50 C LIG 1 -9.552 -1.435 -2.233 0.00 0.00 +0.214 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 3 28 BRANCH 8 51 ATOM 51 O LIG 1 3.279 -3.454 3.624 0.00 0.00 -0.410 OA BRANCH 51 52 ATOM 52 C LIG 1 4.039 -4.469 4.218 0.00 0.00 +0.152 A ATOM 53 C LIG 1 5.206 -4.945 3.605 0.00 0.00 +0.091 A ATOM 54 CL LIG 1 5.693 -4.248 2.090 0.00 0.00 -0.079 Cl ATOM 55 C LIG 1 5.973 -5.965 4.227 0.00 0.00 +0.004 A ATOM 56 C LIG 1 5.531 -6.465 5.482 0.00 0.00 -0.016 A ATOM 57 C LIG 1 6.255 -7.480 6.128 0.00 0.00 +0.008 A ATOM 58 C LIG 1 7.410 -8.015 5.557 0.00 0.00 +0.001 A ATOM 59 C LIG 1 7.861 -7.536 4.335 0.00 0.00 +0.001 A ATOM 60 C LIG 1 4.371 -5.945 6.081 0.00 0.00 +0.012 A ATOM 61 C LIG 1 7.154 -6.526 3.678 0.00 0.00 +0.010 A ATOM 62 C LIG 1 3.627 -4.946 5.459 0.00 0.00 +0.048 A ENDBRANCH 51 52 ENDBRANCH 8 51 TORSDOF 19