REMARK Name = BDB040657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.920 -3.011 -3.219 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.477 -2.948 -2.085 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -3.129 -2.509 -0.975 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -2.272 -2.417 0.089 0.00 0.00 +0.251 C ATOM 5 O LIG 1 -2.563 -1.995 1.200 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -0.898 -2.902 -0.383 0.00 0.00 +0.138 C ATOM 7 C LIG 1 0.201 -1.879 -0.330 0.00 0.00 -0.012 A ATOM 8 C LIG 1 1.391 -2.466 0.113 0.00 0.00 -0.041 A ATOM 9 C LIG 1 2.565 -1.732 0.213 0.00 0.00 +0.012 A ATOM 10 C LIG 1 2.547 -0.370 -0.128 0.00 0.00 -0.015 A ATOM 11 C LIG 1 1.343 0.213 -0.572 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.202 -3.926 0.387 0.00 0.00 +0.038 C ATOM 13 C LIG 1 0.168 -0.539 -0.683 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.328 -4.034 0.485 0.00 0.00 +0.045 C ATOM 15 N LIG 1 -1.195 -3.306 -1.732 0.00 0.00 -0.281 N ATOM 16 H LIG 1 -0.500 -3.429 -2.457 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 3.748 0.442 -0.023 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.040 -0.018 -0.177 0.00 0.00 +0.117 A ATOM 19 N LIG 1 5.860 1.062 0.007 0.00 0.00 -0.265 N ATOM 20 N LIG 1 5.189 2.212 0.197 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 3.909 1.830 0.203 0.00 0.00 +0.142 A BRANCH 19 22 ATOM 22 C LIG 1 7.320 1.023 -0.162 0.00 0.00 +0.135 C ATOM 23 C LIG 1 8.078 1.995 0.762 0.00 0.00 +0.113 C ATOM 24 N LIG 1 9.038 0.906 1.092 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 8.018 -0.079 0.656 0.00 0.00 +0.113 C BRANCH 24 26 ATOM 26 C LIG 1 10.201 0.924 0.186 0.00 0.00 +0.108 C ATOM 27 C LIG 1 11.266 1.899 0.714 0.00 0.00 +0.181 C ATOM 28 O LIG 1 12.271 0.847 0.698 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 11.215 -0.150 0.612 0.00 0.00 +0.181 C ENDBRANCH 24 26 ENDBRANCH 19 22 ENDBRANCH 10 17 BRANCH 3 30 ATOM 30 C LIG 1 -4.468 -1.967 -0.977 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 C LIG 1 -4.402 -0.456 -1.264 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -5.605 0.272 -1.260 0.00 0.00 -0.281 N ATOM 33 O LIG 1 -3.321 0.094 -1.487 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -5.606 1.796 -1.622 0.00 0.00 +0.143 C ATOM 35 C LIG 1 -4.702 2.181 -2.830 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -4.022 3.256 -1.957 0.00 0.00 +0.253 C ATOM 37 F LIG 1 -4.399 4.527 -2.226 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -2.671 3.251 -1.966 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -4.682 2.640 -0.706 0.00 0.00 +0.110 C BRANCH 34 40 ATOM 40 C LIG 1 -6.993 2.429 -1.824 0.00 0.00 +0.411 C ATOM 41 F LIG 1 -7.685 1.758 -2.776 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -6.903 3.718 -2.220 0.00 0.00 -0.168 F ATOM 43 F LIG 1 -7.721 2.409 -0.687 0.00 0.00 -0.168 F ENDBRANCH 34 40 ENDBRANCH 32 34 BRANCH 32 44 ATOM 44 C LIG 1 -6.831 -0.310 -0.683 0.00 0.00 +0.143 C BRANCH 44 45 ATOM 45 C LIG 1 -7.036 -0.005 0.788 0.00 0.00 -0.030 A ATOM 46 C LIG 1 -8.352 0.109 1.276 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -8.596 0.356 2.628 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -7.528 0.478 3.505 0.00 0.00 +0.123 A ATOM 49 F LIG 1 -7.761 0.714 4.803 0.00 0.00 -0.205 F ATOM 50 C LIG 1 -6.221 0.355 3.055 0.00 0.00 +0.038 A ATOM 51 C LIG 1 -5.974 0.109 1.702 0.00 0.00 +0.008 A ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 9