REMARK Name = BDB010696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.503 -0.368 -0.181 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.815 -0.039 0.100 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -1.617 -0.948 -0.564 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.714 -1.682 -1.323 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -1.058 -2.641 -2.195 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.376 -2.808 -2.269 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -3.334 -2.172 -1.556 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.978 -1.240 -0.648 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.574 -1.339 -1.056 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.552 0.624 -1.905 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.727 0.685 -0.385 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.544 0.253 0.442 0.00 0.00 -0.295 N ATOM 13 C LIG 1 1.923 -0.432 1.714 0.00 0.00 +0.130 C ATOM 14 C LIG 1 3.197 0.147 2.365 0.00 0.00 +0.094 C ATOM 15 C LIG 1 2.966 1.562 2.904 0.00 0.00 +0.030 C ATOM 16 N LIG 1 4.338 0.107 1.444 0.00 0.00 -0.261 N ATOM 17 C LIG 1 5.618 0.001 1.954 0.00 0.00 +0.404 C ATOM 18 O LIG 1 5.870 0.038 3.152 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 4.032 -0.040 0.016 0.00 0.00 +0.133 C BRANCH 17 20 ATOM 20 O LIG 1 6.546 -0.156 0.977 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 7.952 -0.313 1.295 0.00 0.00 +0.107 C ATOM 22 C LIG 1 8.644 -0.455 -0.070 0.00 0.00 +0.055 C ATOM 23 C LIG 1 8.510 0.930 1.998 0.00 0.00 +0.055 C ATOM 24 C LIG 1 8.200 -1.591 2.104 0.00 0.00 +0.055 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 25 ATOM 25 C LIG 1 -2.881 -3.822 -3.220 0.00 0.00 +0.220 A ATOM 26 N LIG 1 -4.207 -4.011 -3.326 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -4.928 -3.526 -2.821 0.00 0.00 +0.174 HD ATOM 28 C LIG 1 -4.393 -4.972 -4.239 0.00 0.00 +0.440 A ATOM 29 O LIG 1 -5.471 -5.417 -4.600 0.00 0.00 -0.221 OA ATOM 30 O LIG 1 -3.165 -5.377 -4.700 0.00 0.00 -0.295 OA ATOM 31 N LIG 1 -2.192 -4.591 -4.000 0.00 0.00 -0.051 NA ENDBRANCH 6 25 BRANCH 8 32 ATOM 32 N LIG 1 -3.950 -0.633 0.129 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -3.626 -0.345 1.041 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -5.314 -1.164 0.139 0.00 0.00 +0.072 C ATOM 35 C LIG 1 -6.253 0.006 0.453 0.00 0.00 +0.028 C BRANCH 34 36 ATOM 36 C LIG 1 -5.476 -2.240 1.217 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -4.860 -3.644 0.947 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -6.066 -4.237 1.702 0.00 0.00 +0.001 C ATOM 39 C LIG 1 -6.847 -2.974 1.286 0.00 0.00 +0.005 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 8 32 BRANCH 2 40 ATOM 40 C LIG 1 -1.229 1.059 0.953 0.00 0.00 +0.128 C BRANCH 40 41 ATOM 41 C LIG 1 -1.519 2.418 0.278 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -2.716 2.388 -0.681 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.006 3.770 -1.269 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.773 4.367 -1.958 0.00 0.00 -0.014 C ATOM 45 C LIG 1 -2.076 5.766 -2.489 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -0.578 4.397 -0.998 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -0.288 3.013 -0.420 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 9