REMARK Name = BDB029113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.499 4.361 -1.244 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.818 3.355 -0.459 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.313 2.046 -0.514 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.285 1.713 -1.184 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.558 1.121 0.306 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.661 -0.271 0.580 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.643 -0.572 1.473 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.943 0.581 1.735 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.491 1.614 1.025 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.022 2.884 1.055 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.716 3.696 0.313 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.582 -1.274 0.072 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.253 -2.131 0.956 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.138 -3.107 0.471 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.373 -3.204 -0.911 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.697 -2.352 -1.791 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.935 -2.448 -3.500 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.805 -1.395 -1.302 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.845 -4.026 1.402 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.839 -4.642 1.032 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.335 -4.207 2.657 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.775 -4.931 3.212 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.387 -3.960 2.902 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.250 -4.124 -1.433 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.748 -4.540 -0.695 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.814 0.699 2.639 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.509 0.603 1.905 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.814 1.728 1.155 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.076 2.432 1.069 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.212 -0.398 2.022 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.987 1.973 0.395 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.066 3.139 -0.373 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.792 4.298 -0.430 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.217 3.367 -1.108 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.277 2.529 -1.133 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.208 1.401 -0.393 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.083 1.106 0.382 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.313 0.531 -0.394 0.00 0.00 -0.314 N ATOM 39 C LIG 1 5.279 -0.899 -0.288 0.00 0.00 +0.117 C ATOM 40 C LIG 1 6.707 -0.892 -0.870 0.00 0.00 +0.028 C ATOM 41 C LIG 1 7.866 -0.915 0.113 0.00 0.00 +0.169 C ATOM 42 O LIG 1 8.977 -1.528 -0.573 0.00 0.00 -0.379 OA ATOM 43 C LIG 1 8.586 -1.765 -1.933 0.00 0.00 +0.160 C ATOM 44 C LIG 1 7.081 -1.932 -1.899 0.00 0.00 +0.040 C ATOM 45 C LIG 1 6.330 0.508 -1.407 0.00 0.00 +0.117 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7