REMARK Name = BDB026719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.106 1.286 -1.202 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -2.788 1.854 -1.679 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.510 0.291 -0.333 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -1.734 -0.512 0.175 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.974 0.182 -0.047 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.869 1.237 -0.276 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.235 1.045 -0.003 0.00 0.00 +0.091 A ATOM 8 N LIG 1 -7.259 1.933 -0.163 0.00 0.00 -0.227 NA ATOM 9 C LIG 1 -8.354 1.299 0.216 0.00 0.00 +0.147 A ATOM 10 N LIG 1 -8.065 0.002 0.659 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -6.691 -0.171 0.499 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -5.800 -1.215 0.794 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -4.444 -1.021 0.494 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 -8.993 -0.965 1.152 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -8.860 -2.315 0.802 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -9.792 -3.256 1.260 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -9.620 -4.723 0.979 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -10.964 -5.433 0.923 0.00 0.00 +0.101 C ATOM 19 C LIG 1 -11.841 -5.077 2.100 0.00 0.00 +0.218 C ATOM 20 N LIG 1 -11.773 -3.782 2.543 0.00 0.00 -0.285 N ATOM 21 H LIG 1 -12.460 -3.523 3.237 0.00 0.00 +0.155 HD ATOM 22 O LIG 1 -12.647 -5.867 2.581 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 -10.847 -2.844 2.079 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -10.966 -1.512 2.459 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -10.045 -0.571 1.990 0.00 0.00 +0.028 A ENDBRANCH 10 14 BRANCH 9 26 ATOM 26 C LIG 1 -9.700 1.859 0.038 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -10.222 2.853 0.902 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -11.548 3.268 0.661 0.00 0.00 +0.072 A ATOM 29 C LIG 1 -12.123 4.207 1.509 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -11.425 4.758 2.585 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -10.117 4.365 2.826 0.00 0.00 +0.001 A ATOM 32 N LIG 1 -12.294 2.789 -0.346 0.00 0.00 -0.245 NA ATOM 33 C LIG 1 -11.753 1.880 -1.176 0.00 0.00 +0.090 A ATOM 34 C LIG 1 -9.516 3.424 1.991 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -10.476 1.382 -1.022 0.00 0.00 +0.042 A BRANCH 33 36 ATOM 36 C LIG 1 -12.622 1.463 -2.258 0.00 0.00 +0.087 A ATOM 37 N LIG 1 -12.375 1.629 -3.602 0.00 0.00 -0.332 N ATOM 38 C LIG 1 -11.224 2.257 -4.201 0.00 0.00 +0.150 C ATOM 39 C LIG 1 -13.443 1.127 -4.290 0.00 0.00 +0.199 A ATOM 40 N LIG 1 -14.368 0.664 -3.481 0.00 0.00 -0.243 NA ATOM 41 C LIG 1 -13.888 0.907 -2.220 0.00 0.00 +0.140 A ENDBRANCH 33 36 ENDBRANCH 9 26 ENDBRANCH 3 5 BRANCH 1 42 ATOM 42 C LIG 1 -0.721 1.449 -1.606 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 -0.027 2.592 -0.865 0.00 0.00 +0.019 C BRANCH 43 44 ATOM 44 C LIG 1 0.289 2.311 0.608 0.00 0.00 +0.002 C BRANCH 44 45 ATOM 45 C LIG 1 1.257 1.147 0.867 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 2.638 1.355 0.240 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 3.669 0.315 0.693 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 3.377 -1.131 0.283 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 3.244 -1.389 -1.220 0.00 0.00 +0.002 C BRANCH 49 50 ATOM 50 C LIG 1 4.424 -0.965 -2.106 0.00 0.00 +0.019 C BRANCH 50 51 ATOM 51 C LIG 1 5.698 -1.796 -1.922 0.00 0.00 +0.104 C BRANCH 51 53 ATOM 52 C LIG 1 7.146 -0.348 -0.535 0.00 0.00 +0.215 C ATOM 53 N LIG 1 6.413 -1.502 -0.701 0.00 0.00 -0.315 N ATOM 54 H LIG 1 6.643 -2.293 -0.094 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 7.212 0.540 -1.386 0.00 0.00 -0.276 OA BRANCH 52 56 ATOM 56 C LIG 1 7.828 -0.243 0.819 0.00 0.00 +0.130 C BRANCH 56 64 ATOM 57 C LIG 1 15.463 -1.246 2.391 0.00 0.00 +0.052 C ATOM 58 C LIG 1 14.142 -1.214 1.691 0.00 0.00 -0.008 A ATOM 59 C LIG 1 13.416 -0.110 1.262 0.00 0.00 -0.029 A ATOM 60 C LIG 1 13.853 1.310 1.491 0.00 0.00 +0.045 C ATOM 61 C LIG 1 12.197 -0.507 0.569 0.00 0.00 +0.035 A ATOM 62 C LIG 1 11.288 0.380 -0.171 0.00 0.00 +0.076 C ATOM 63 N LIG 1 10.008 0.313 -0.076 0.00 0.00 -0.271 NA ATOM 64 C LIG 1 9.315 -0.616 0.802 0.00 0.00 +0.183 C ATOM 65 C LIG 1 9.562 -2.042 0.425 0.00 0.00 +0.163 A ATOM 66 N LIG 1 10.838 -2.588 0.392 0.00 0.00 -0.275 N ATOM 67 C LIG 1 10.614 -3.933 0.110 0.00 0.00 +0.135 A ATOM 68 C LIG 1 11.648 -4.960 -0.154 0.00 0.00 +0.088 C ATOM 69 N LIG 1 9.316 -4.165 0.040 0.00 0.00 -0.134 NA ATOM 70 N LIG 1 8.661 -2.991 0.257 0.00 0.00 -0.132 NA ATOM 71 C LIG 1 12.006 -1.874 0.691 0.00 0.00 +0.097 A ATOM 72 S LIG 1 13.333 -2.680 1.362 0.00 0.00 -0.075 S BRANCH 62 73 ATOM 73 C LIG 1 11.857 1.395 -1.114 0.00 0.00 +0.001 A ATOM 74 C LIG 1 11.130 2.571 -1.353 0.00 0.00 +0.011 A ATOM 75 C LIG 1 11.625 3.546 -2.221 0.00 0.00 +0.020 A ATOM 76 C LIG 1 12.842 3.341 -2.865 0.00 0.00 +0.041 A ATOM 77 CL LIG 1 13.458 4.546 -3.934 0.00 0.00 -0.084 Cl ATOM 78 C LIG 1 13.565 2.167 -2.656 0.00 0.00 +0.020 A ATOM 79 C LIG 1 13.071 1.190 -1.785 0.00 0.00 +0.011 A ENDBRANCH 62 73 ENDBRANCH 56 64 ENDBRANCH 52 56 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18