REMARK Name = BDB029240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.451 -0.732 2.383 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.130 0.457 2.349 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.235 0.298 1.542 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.113 1.435 1.350 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.659 2.590 1.999 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.504 2.597 2.772 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.457 3.790 1.871 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.151 1.380 0.696 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.226 -1.035 1.056 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.717 1.582 2.975 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.114 -1.654 1.606 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.105 -1.697 0.111 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.290 -1.157 -1.169 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.120 -1.788 -2.113 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.772 -2.977 -1.754 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.586 -3.512 -0.470 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.381 -4.977 -0.017 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.756 -2.883 0.459 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.225 -1.138 -3.455 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.526 -0.179 -3.763 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.119 -1.652 -4.348 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.597 -2.524 -4.152 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.112 -1.289 -5.290 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.584 -3.636 -2.649 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.934 -4.428 -2.193 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.193 -0.960 3.080 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.115 0.161 1.152 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.070 0.370 0.865 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.065 -0.547 2.324 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.164 -0.859 2.789 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.138 0.984 -0.509 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.709 1.604 -1.632 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.375 1.749 -1.808 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.425 1.292 -0.911 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.252 1.536 -1.243 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.864 0.640 0.246 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.240 0.498 0.445 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 9.491 0.294 -1.502 0.00 0.00 +0.104 C ATOM 39 N LIG 1 8.800 -0.405 -0.417 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 7.431 -0.789 -0.818 0.00 0.00 +0.094 C ATOM 41 C LIG 1 6.498 0.310 -0.317 0.00 0.00 +0.016 C ATOM 42 C LIG 1 5.212 -0.187 0.390 0.00 0.00 +0.116 C ATOM 43 N LIG 1 4.522 0.861 -0.303 0.00 0.00 -0.314 N ATOM 44 C LIG 1 5.515 0.931 -1.337 0.00 0.00 +0.116 C ATOM 45 C LIG 1 7.369 1.290 0.464 0.00 0.00 +0.026 C ATOM 46 C LIG 1 8.615 0.467 0.756 0.00 0.00 +0.085 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7