REMARK Name = BDB020315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.061 -0.211 0.095 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -2.247 -0.259 0.844 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.801 -1.610 1.138 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.572 -2.180 -0.058 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -4.612 -1.223 -0.484 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -5.832 -1.711 -0.936 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -6.125 -2.901 -0.929 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -4.186 0.167 -0.675 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -3.316 0.689 0.494 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.610 -1.230 -0.438 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.811 -2.589 1.788 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -1.038 -1.988 2.771 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -0.977 -0.979 2.745 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -1.815 -3.799 1.592 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -0.018 -2.717 3.471 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.427 -1.889 4.632 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.554 -1.796 6.038 0.00 0.00 -0.100 S ATOM 18 C LIG 1 0.552 -0.748 6.814 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.646 -0.470 6.023 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.573 -1.125 4.764 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O LIG 1 -6.680 -0.693 -1.366 0.00 0.00 -0.411 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.969 -1.086 -1.767 0.00 0.00 +0.141 A ATOM 23 C LIG 1 -8.356 -0.897 -3.109 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -9.685 -1.234 -3.489 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -10.034 -1.065 -4.853 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -9.131 -0.561 -5.795 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.845 -0.221 -5.409 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.596 -1.728 -2.497 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -10.146 -1.903 -1.173 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -7.464 -0.389 -4.080 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -8.849 -1.571 -0.801 0.00 0.00 +0.047 A BRANCH 28 32 ATOM 32 C LIG 1 -12.016 -2.129 -2.867 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 N LIG 1 -12.940 -2.221 -1.733 0.00 0.00 -0.326 NA ATOM 34 H LIG 1 -13.062 -1.291 -1.333 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 -13.858 -2.499 -2.083 0.00 0.00 +0.119 HD ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 21 22 ENDBRANCH 6 21 BRANCH 1 36 ATOM 36 C LIG 1 -0.331 1.170 -0.007 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 0.985 1.037 -0.686 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 0.786 0.605 -1.600 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 1.991 0.198 -0.012 0.00 0.00 +0.054 C ATOM 40 C LIG 1 2.707 -0.656 -1.079 0.00 0.00 +0.019 C ATOM 41 C LIG 1 3.830 -1.508 -0.485 0.00 0.00 +0.010 C ATOM 42 C LIG 1 4.864 -0.693 0.330 0.00 0.00 -0.015 C ATOM 43 C LIG 1 5.874 -1.652 1.008 0.00 0.00 +0.091 C ATOM 44 N LIG 1 7.182 -1.402 0.386 0.00 0.00 -0.298 NA ATOM 45 C LIG 1 6.931 -0.754 -0.900 0.00 0.00 +0.085 C ATOM 46 C LIG 1 5.764 0.163 -0.580 0.00 0.00 +0.023 C ATOM 47 C LIG 1 4.122 0.174 1.359 0.00 0.00 +0.010 C ATOM 48 C LIG 1 3.032 1.047 0.727 0.00 0.00 +0.019 C BRANCH 44 49 ATOM 49 C LIG 1 7.969 -2.636 0.258 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 9.385 -2.424 -0.242 0.00 0.00 -0.033 A ATOM 51 C LIG 1 10.257 -1.552 0.429 0.00 0.00 +0.005 A ATOM 52 C LIG 1 11.573 -1.388 -0.008 0.00 0.00 +0.000 A ATOM 53 C LIG 1 12.037 -2.099 -1.115 0.00 0.00 +0.000 A ATOM 54 C LIG 1 11.180 -2.970 -1.788 0.00 0.00 +0.000 A ATOM 55 C LIG 1 9.864 -3.138 -1.348 0.00 0.00 +0.005 A ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 56 ATOM 56 C LIG 1 -0.267 1.919 1.335 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.211 3.386 1.335 0.00 0.00 +0.003 C BRANCH 57 58 ATOM 58 C LIG 1 0.118 4.136 -0.001 0.00 0.00 +0.017 C BRANCH 58 59 ATOM 59 C LIG 1 0.390 5.638 0.126 0.00 0.00 +0.105 C BRANCH 59 60 ATOM 60 N LIG 1 1.786 5.893 0.551 0.00 0.00 -0.195 NA ATOM 61 H LIG 1 1.972 5.494 1.473 0.00 0.00 +0.148 HD BRANCH 60 63 ATOM 62 C LIG 1 3.962 7.447 0.646 0.00 0.00 +0.214 C ATOM 63 S LIG 1 2.187 7.538 0.603 0.00 0.00 +0.027 S ATOM 64 O LIG 1 1.713 8.026 1.880 0.00 0.00 -0.158 OA ATOM 65 O LIG 1 1.775 8.143 -0.644 0.00 0.00 -0.158 OA ENDBRANCH 60 63 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 36 56 ENDBRANCH 1 36 TORSDOF 18