REMARK Name = BDB056797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.988 -0.895 -0.316 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.401 0.160 0.687 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -0.455 1.315 0.154 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -0.524 2.389 1.155 0.00 0.00 -0.300 N ATOM 5 C LIG 1 -0.435 3.711 0.734 0.00 0.00 +0.229 C ATOM 6 O LIG 1 -0.369 4.021 -0.460 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.685 1.985 2.552 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.154 0.540 2.695 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.247 -0.451 1.953 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 -0.458 4.804 1.820 0.00 0.00 +0.174 C BRANCH 10 11 ATOM 11 N LIG 1 0.238 6.009 1.343 0.00 0.00 -0.322 NA ATOM 12 H LIG 1 -0.182 6.834 1.765 0.00 0.00 +0.119 HD ATOM 13 H LIG 1 0.068 6.081 0.334 0.00 0.00 +0.119 HD ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 15 ATOM 14 C LIG 1 -1.175 -2.271 -1.076 0.00 0.00 +0.023 A ATOM 15 C LIG 1 0.192 -2.178 -0.707 0.00 0.00 -0.005 A ATOM 16 C LIG 1 0.942 -3.396 -0.765 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.383 -4.638 -1.071 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.963 -4.718 -1.361 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -1.715 -3.553 -1.373 0.00 0.00 +0.131 A ATOM 20 F LIG 1 -3.012 -3.670 -1.706 0.00 0.00 -0.205 F BRANCH 14 23 ATOM 21 C LIG 1 -4.122 0.055 -0.543 0.00 0.00 -0.047 A ATOM 22 C LIG 1 -3.168 -0.955 -0.344 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -2.107 -1.150 -1.248 0.00 0.00 -0.015 A ATOM 24 C LIG 1 -2.054 -0.342 -2.394 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -2.998 0.666 -2.602 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.025 0.865 -1.681 0.00 0.00 +0.003 A BRANCH 21 28 ATOM 27 C LIG 1 -6.448 -0.636 0.090 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.254 0.241 0.434 0.00 0.00 +0.032 C ENDBRANCH 21 28 ENDBRANCH 14 23 ENDBRANCH 1 15 BRANCH 1 29 ATOM 29 O LIG 1 2.151 -1.388 0.419 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 1.814 -1.880 1.190 0.00 0.00 +0.211 HD ENDBRANCH 1 29 BRANCH 1 31 ATOM 31 C LIG 1 1.572 -0.272 -1.616 0.00 0.00 +0.041 C BRANCH 31 32 ATOM 32 C LIG 1 2.576 0.896 -1.503 0.00 0.00 +0.022 C BRANCH 32 33 ATOM 33 C LIG 1 3.845 0.676 -0.683 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 N LIG 1 4.496 -0.574 -0.989 0.00 0.00 -0.281 N ATOM 35 H LIG 1 3.976 -1.418 -0.781 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 5.847 -0.728 -0.945 0.00 0.00 +0.400 C ATOM 37 O LIG 1 6.669 0.172 -0.878 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 6.139 -2.053 -0.970 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 7.537 -2.335 -0.931 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12