REMARK Name = BDB004228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.469 -0.586 0.190 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 0.602 0.543 0.598 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -0.476 0.019 -0.395 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -1.479 -0.985 0.199 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.795 -0.290 0.539 0.00 0.00 +0.106 C ATOM 6 N LIG 1 -3.386 0.301 -0.668 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.486 0.676 -1.762 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -1.150 1.143 -1.191 0.00 0.00 +0.028 C ATOM 9 C LIG 1 0.736 -0.662 -1.099 0.00 0.00 +0.093 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.762 0.426 -0.793 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.603 0.498 0.327 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.994 0.632 0.210 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.605 0.698 -1.045 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.784 0.619 -2.174 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.393 0.490 -2.044 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.117 0.822 -1.209 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.857 -0.540 -1.127 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.365 -0.270 -1.220 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.877 0.618 -0.225 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.132 1.740 0.016 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.780 2.736 0.750 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.120 3.921 1.042 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.819 4.132 0.607 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.168 3.130 -0.118 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.804 1.905 -0.395 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.474 -1.471 0.024 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.562 -2.513 -0.224 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.166 -3.385 0.793 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.676 -3.232 2.078 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.577 -2.204 2.345 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.971 -1.330 1.327 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.792 4.868 1.758 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.203 5.628 1.895 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.853 -0.124 -0.011 0.00 0.00 +0.180 C BRANCH 34 44 ATOM 35 N LIG 1 11.775 -0.716 0.301 0.00 0.00 -0.222 N ATOM 36 C LIG 1 10.892 0.183 0.835 0.00 0.00 +0.255 C ATOM 37 O LIG 1 11.114 1.199 1.464 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.552 -0.282 0.483 0.00 0.00 +0.050 A ATOM 39 C LIG 1 9.699 -1.428 -0.292 0.00 0.00 +0.050 A ATOM 40 C LIG 1 8.620 -2.120 -0.811 0.00 0.00 +0.019 A ATOM 41 C LIG 1 7.371 -1.594 -0.508 0.00 0.00 -0.025 A ATOM 42 C LIG 1 6.026 -2.102 -0.928 0.00 0.00 +0.143 C ATOM 43 N LIG 1 5.099 -1.129 -0.357 0.00 0.00 -0.292 N ATOM 44 C LIG 1 3.745 -1.229 -0.611 0.00 0.00 +0.230 C ATOM 45 O LIG 1 3.309 -2.131 -1.329 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 5.770 -0.096 0.430 0.00 0.00 +0.143 C ATOM 47 C LIG 1 7.222 -0.426 0.279 0.00 0.00 -0.025 A ATOM 48 C LIG 1 8.316 0.256 0.794 0.00 0.00 +0.019 A ATOM 49 C LIG 1 11.132 -1.682 -0.426 0.00 0.00 +0.255 C ATOM 50 O LIG 1 11.609 -2.595 -1.073 0.00 0.00 -0.270 OA BRANCH 35 57 ATOM 51 O LIG 1 16.776 1.541 0.497 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.721 0.914 0.448 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.844 1.085 -0.593 0.00 0.00 -0.255 N ATOM 54 H LIG 1 15.093 1.797 -1.267 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.589 0.536 -0.737 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.861 0.881 -1.666 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 13.221 -0.551 0.278 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.839 -0.231 1.637 0.00 0.00 +0.041 C ATOM 59 C LIG 1 15.349 -0.120 1.486 0.00 0.00 +0.098 C ENDBRANCH 35 57 ENDBRANCH 34 44 ENDBRANCH 1 34 TORSDOF 7