REMARK Name = BDB055540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.337 -1.103 0.832 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.265 -0.437 -0.086 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.566 -0.968 -0.891 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.802 0.813 0.143 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.485 1.509 1.105 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.819 1.290 -0.932 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 -3.433 2.529 -0.448 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.785 3.251 -0.142 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.659 2.709 0.128 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.888 3.787 0.682 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.741 1.623 -0.000 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.745 1.904 1.018 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.964 2.870 1.231 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.336 0.944 1.777 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.095 -0.251 1.708 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.236 1.527 2.602 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.015 0.616 3.379 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 -10.271 0.248 2.630 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -11.258 1.211 2.386 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -12.411 0.875 1.675 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -12.592 -0.428 1.210 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.614 -1.393 1.444 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -10.455 -1.054 2.143 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 -6.335 1.663 -1.418 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -7.192 0.466 -1.755 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -8.562 0.460 -1.459 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -9.345 -0.659 -1.745 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.770 -1.784 -2.333 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.410 -1.791 -2.631 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.623 -0.674 -2.341 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 -2.115 1.467 -2.309 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -2.520 0.344 -3.272 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -2.382 2.817 -2.990 0.00 0.00 +0.009 C ENDBRANCH 6 31 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 1.074 -1.218 0.192 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.829 -2.259 0.818 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.654 -2.353 0.303 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 1.840 0.106 0.326 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 3.845 1.265 -0.365 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.721 1.748 0.520 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.105 0.108 -0.506 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.431 -0.821 -1.238 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.195 1.341 -0.919 0.00 0.00 +0.156 C ATOM 43 C LIG 1 5.536 2.782 -1.280 0.00 0.00 +0.038 C BRANCH 42 46 ATOM 44 N LIG 1 7.477 0.636 -0.348 0.00 0.00 -0.308 N ATOM 45 H LIG 1 7.652 0.680 -1.350 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 6.196 0.799 0.123 0.00 0.00 +0.233 C ATOM 47 O LIG 1 5.883 0.585 1.297 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 8.537 -0.007 0.437 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 9.885 0.691 0.132 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 10.137 0.618 -1.283 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 11.021 1.018 -1.426 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 9.857 2.159 0.573 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 11.257 2.711 0.619 0.00 0.00 +0.309 C ATOM 54 O LIG 1 12.168 2.338 -0.111 0.00 0.00 -0.251 OA BRANCH 53 56 ATOM 55 C LIG 1 12.650 4.276 1.671 0.00 0.00 +0.280 C ATOM 56 O LIG 1 11.355 3.681 1.566 0.00 0.00 -0.468 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 8.529 -1.517 0.114 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 9.601 -2.373 0.817 0.00 0.00 -0.015 C ATOM 59 C LIG 1 9.543 -2.256 2.340 0.00 0.00 +0.007 C ATOM 60 C LIG 1 9.438 -3.840 0.408 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 44 48 ENDBRANCH 42 46 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 61 ATOM 61 C LIG 1 -0.962 -2.419 1.358 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -1.573 -3.409 0.340 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -0.561 -3.998 -0.640 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -2.259 -4.552 1.099 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 27