REMARK Name = BDB037999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.889 -2.054 -1.133 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.456 -1.799 0.186 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.410 -1.160 1.094 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.841 -2.036 1.240 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.062 -2.954 0.035 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.546 -2.309 -1.247 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.437 -0.662 -3.246 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.794 -0.606 -4.475 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.539 -0.007 -5.905 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.497 -1.049 -4.499 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.853 -1.519 -3.414 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.526 -1.552 -2.253 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.802 -1.141 -2.155 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.795 -0.254 -3.171 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.966 0.517 -3.808 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.130 1.069 -0.481 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.958 0.197 0.742 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.853 0.176 1.589 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.787 -0.549 0.854 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.626 -1.405 2.019 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.757 -0.492 -0.129 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.920 0.343 -1.240 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.916 0.416 -2.222 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.729 -0.326 -2.120 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.597 -1.179 -1.025 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.587 -1.253 -0.034 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.144 1.126 -1.392 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.330 1.750 -0.550 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 11.587 2.579 -1.668 0.00 0.00 +0.303 C BRANCH 29 30 ATOM 30 C LIG 1 12.999 3.142 -1.602 0.00 0.00 +0.170 C ATOM 31 O LIG 1 13.647 3.346 -2.632 0.00 0.00 -0.294 OA BRANCH 30 33 ATOM 32 C LIG 1 14.439 2.363 0.278 0.00 0.00 +0.012 C ATOM 33 C LIG 1 13.570 3.491 -0.243 0.00 0.00 +0.074 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 O LIG 1 -1.994 -1.189 1.355 0.00 0.00 -0.373 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.223 -0.673 2.674 0.00 0.00 +0.122 C ATOM 36 C LIG 1 -3.171 -1.600 3.435 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -4.570 -1.606 2.819 0.00 0.00 +0.107 C ATOM 38 N LIG 1 -5.087 -0.224 2.733 0.00 0.00 -0.330 N ATOM 39 C LIG 1 -4.228 0.662 1.926 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -2.832 0.721 2.541 0.00 0.00 +0.050 C BRANCH 38 41 ATOM 41 C LIG 1 -6.472 -0.175 2.477 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -7.018 0.356 1.297 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -8.394 0.358 1.152 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -9.224 0.838 0.049 0.00 0.00 +0.255 C ATOM 45 N LIG 1 -10.523 0.579 0.391 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -10.610 0.041 1.648 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -11.602 -0.255 2.284 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -8.787 1.371 -0.952 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -9.240 -0.130 2.126 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -8.758 -0.648 3.307 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -7.366 -0.665 3.471 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 -11.690 1.029 -0.352 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -11.885 2.532 -0.128 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.431 3.148 0.835 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.677 3.175 -1.053 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -12.811 4.165 -0.903 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.155 2.679 -2.240 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -13.776 3.394 -3.022 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -12.928 1.207 -2.499 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -11.640 0.725 -1.848 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11