REMARK Name = BDB042904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.991 0.809 0.390 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.638 1.146 -0.130 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.005 2.065 0.923 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.216 1.473 1.671 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -2.080 2.050 0.591 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -1.026 3.098 0.415 0.00 0.00 +0.094 C ATOM 7 C LIG 1 1.156 2.559 1.783 0.00 0.00 +0.030 C ATOM 8 C LIG 1 2.116 1.376 1.743 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 3.244 0.531 -1.713 0.00 0.00 +0.280 A ATOM 10 C LIG 1 2.982 1.240 -0.528 0.00 0.00 +0.187 A ATOM 11 N LIG 1 3.639 2.394 -0.271 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.481 2.816 -1.229 0.00 0.00 +0.247 A ATOM 13 N LIG 1 4.718 2.196 -2.399 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 4.081 1.030 -2.649 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 2.623 -0.650 -2.057 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 4.030 -2.258 -0.818 0.00 0.00 +0.082 A ATOM 17 C LIG 1 2.793 -1.721 -1.206 0.00 0.00 +0.143 A ATOM 18 C LIG 1 1.614 -2.355 -0.790 0.00 0.00 +0.050 A ATOM 19 C LIG 1 1.669 -3.474 0.043 0.00 0.00 +0.042 A ATOM 20 C LIG 1 2.904 -3.982 0.428 0.00 0.00 +0.124 A ATOM 21 F LIG 1 2.955 -5.062 1.219 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.086 -3.398 -0.006 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 6.110 -0.934 -0.527 0.00 0.00 -0.295 N ATOM 24 C LIG 1 5.307 -1.748 -1.342 0.00 0.00 +0.250 C ATOM 25 O LIG 1 5.608 -2.102 -2.479 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 7.394 -0.488 -1.116 0.00 0.00 +0.070 C ATOM 27 C LIG 1 7.941 0.825 -0.551 0.00 0.00 +0.028 C ATOM 28 C LIG 1 8.460 -1.587 -1.038 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 6.568 -1.410 1.886 0.00 0.00 +0.024 C ATOM 30 C LIG 1 5.779 -0.602 0.868 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -3.347 2.602 1.134 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -4.238 3.284 0.030 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -3.540 4.400 -0.757 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.522 3.882 0.631 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -4.153 1.492 1.886 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -4.855 0.405 1.052 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -3.914 -0.497 0.243 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 -4.644 -1.530 -0.521 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -3.746 -2.096 -1.537 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 -5.190 -2.602 0.336 0.00 0.00 +0.118 C BRANCH 40 41 ATOM 41 C LIG 1 -6.661 -3.003 0.015 0.00 0.00 +0.073 C ATOM 42 C LIG 1 -7.627 -1.825 0.183 0.00 0.00 +0.042 C ATOM 43 C LIG 1 -6.817 -3.602 -1.383 0.00 0.00 +0.042 C BRANCH 41 44 ATOM 44 O LIG 1 -7.058 -4.028 0.943 0.00 0.00 -0.388 OA ATOM 45 H LIG 1 -7.068 -3.637 1.834 0.00 0.00 +0.210 HD ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15