REMARK Name = BDB038077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.873 1.880 2.131 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.709 0.732 1.233 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.416 -0.040 1.584 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.177 0.760 1.432 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -0.451 2.207 1.623 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -1.635 2.539 2.566 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.880 0.895 3.829 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.856 1.695 4.961 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.061 1.639 6.187 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.798 2.560 5.059 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.811 2.640 4.145 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.879 1.823 3.082 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.899 0.967 2.905 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.964 -0.000 3.637 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.151 -0.514 4.492 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -8.924 -2.565 -1.031 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -8.393 -1.969 0.153 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -7.625 -0.803 0.038 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.131 -0.160 1.185 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -7.369 -0.667 2.467 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -8.131 -1.834 2.572 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -7.343 -0.233 -1.278 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -7.805 -0.803 -2.402 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -8.625 -2.485 1.433 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -8.657 -2.047 -2.300 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -9.103 -2.550 -3.334 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -8.945 -5.043 -1.016 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -9.764 -3.760 -0.966 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -7.595 -0.344 -3.691 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.902 0.877 -3.902 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -7.720 2.126 -3.575 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -9.075 1.983 -3.794 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -9.422 1.039 -3.942 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -10.003 3.026 -3.442 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -7.198 3.166 -3.186 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 1.049 0.212 2.083 0.00 0.00 +0.019 C ATOM 37 C LIG 1 1.094 -1.335 1.934 0.00 0.00 +0.028 C ATOM 38 C LIG 1 1.058 0.521 3.600 0.00 0.00 +0.028 C BRANCH 36 39 ATOM 39 C LIG 1 2.327 0.842 1.384 0.00 0.00 +0.012 C ATOM 40 C LIG 1 3.664 0.517 2.087 0.00 0.00 +0.024 C ATOM 41 C LIG 1 4.867 0.899 1.223 0.00 0.00 +0.105 C ATOM 42 N LIG 1 4.843 0.177 -0.054 0.00 0.00 -0.330 N ATOM 43 C LIG 1 3.569 -0.400 -0.492 0.00 0.00 +0.105 C ATOM 44 C LIG 1 2.416 0.537 -0.133 0.00 0.00 +0.024 C BRANCH 42 45 ATOM 45 C LIG 1 6.046 -0.202 -0.639 0.00 0.00 +0.030 A ATOM 46 C LIG 1 7.184 0.619 -0.528 0.00 0.00 +0.037 A ATOM 47 C LIG 1 8.364 0.212 -1.123 0.00 0.00 +0.051 A ATOM 48 C LIG 1 9.668 0.866 -1.178 0.00 0.00 +0.255 C ATOM 49 N LIG 1 10.487 0.053 -1.918 0.00 0.00 -0.222 N ATOM 50 C LIG 1 9.845 -1.099 -2.284 0.00 0.00 +0.254 C ATOM 51 O LIG 1 10.286 -2.074 -2.862 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 9.922 1.938 -0.661 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 8.466 -0.976 -1.814 0.00 0.00 +0.050 A ATOM 54 C LIG 1 7.388 -1.817 -1.957 0.00 0.00 +0.015 A ATOM 55 C LIG 1 6.177 -1.412 -1.375 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 11.911 0.307 -2.070 0.00 0.00 +0.171 C ATOM 57 C LIG 1 12.685 -0.489 -1.014 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.198 -0.868 0.051 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 14.019 -0.698 -1.288 0.00 0.00 -0.255 N ATOM 60 H LIG 1 14.543 -1.189 -0.577 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 14.714 -0.354 -2.422 0.00 0.00 +0.219 C ATOM 62 O LIG 1 15.919 -0.573 -2.516 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 13.940 0.373 -3.499 0.00 0.00 +0.098 C ATOM 64 C LIG 1 12.460 0.016 -3.462 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 4 36 TORSDOF 11