REMARK Name = BDB038135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.811 -1.460 2.402 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.090 -1.063 1.023 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.820 -0.538 0.358 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.342 -1.544 0.448 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.560 -1.914 1.919 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.723 -2.421 2.582 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.258 -1.539 3.466 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.190 -2.287 4.632 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.555 -2.629 5.619 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.944 -2.742 4.983 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.832 -2.496 4.265 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.958 -1.767 3.144 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.149 -1.294 2.734 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.523 -1.060 3.031 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.063 -0.743 3.831 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 8.173 1.555 -1.737 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.720 0.885 -0.561 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.433 1.053 0.632 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.016 0.406 1.809 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.874 -0.405 1.834 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.192 -0.593 0.632 0.00 0.00 +0.025 A ATOM 22 C LIG 1 9.619 1.904 0.664 0.00 0.00 +0.061 A ATOM 23 C LIG 1 10.072 2.520 -0.440 0.00 0.00 +0.186 A ATOM 24 C LIG 1 6.600 0.047 -0.546 0.00 0.00 +0.028 A ATOM 25 C LIG 1 9.340 2.319 -1.745 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.800 2.829 -2.770 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 7.942 0.176 -3.784 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.470 1.399 -3.010 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 11.188 3.335 -0.513 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.011 3.499 0.633 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 12.861 2.268 0.950 0.00 0.00 +0.250 C ATOM 32 N LIG 1 13.406 1.669 -0.167 0.00 0.00 -0.316 N ATOM 33 H LIG 1 13.004 1.927 -1.064 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 14.133 0.430 -0.069 0.00 0.00 +0.128 C ATOM 35 O LIG 1 13.047 1.878 2.099 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.584 -0.939 -0.247 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -2.713 -1.876 -0.401 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -3.586 -1.915 0.788 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -5.084 -1.808 0.490 0.00 0.00 +0.023 C ATOM 40 C LIG 1 -5.376 -0.558 -0.355 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -4.414 -0.440 -1.552 0.00 0.00 +0.023 C ATOM 42 C LIG 1 -3.461 -1.631 -1.642 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 -6.838 -0.497 -0.774 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -7.651 0.547 -0.298 0.00 0.00 +0.017 A ATOM 45 C LIG 1 -8.972 0.570 -0.701 0.00 0.00 +0.050 A ATOM 46 C LIG 1 -10.044 1.508 -0.376 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.154 1.091 -1.061 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.911 -0.069 -1.747 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.679 -0.750 -2.399 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.918 2.465 0.363 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.501 -0.392 -1.539 0.00 0.00 +0.049 A ATOM 52 C LIG 1 -8.739 -1.434 -2.024 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -7.396 -1.480 -1.634 0.00 0.00 +0.005 A BRANCH 47 54 ATOM 54 C LIG 1 -12.464 1.694 -0.879 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -13.279 0.846 0.103 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.779 0.092 0.936 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.644 1.026 0.056 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -15.184 0.481 0.714 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -15.367 1.766 -0.847 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.592 1.808 -0.794 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.575 2.569 -1.853 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.246 1.900 -2.173 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11