REMARK Name = BDB043919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 -2.466 -1.220 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.839 -1.220 -1.761 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.650 -0.740 -1.403 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.525 -2.983 -1.241 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.271 -0.316 -2.104 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -0.256 0.653 -3.186 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 0.787 1.475 -3.962 0.00 0.00 -0.015 C ATOM 8 C LIG 1 0.071 2.455 -4.899 0.00 0.00 +0.007 C ATOM 9 C LIG 1 1.735 0.594 -4.777 0.00 0.00 +0.007 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 0.802 0.344 -0.788 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 O LIG 1 -0.182 1.240 -0.233 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -0.288 1.995 -0.843 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 2.149 1.055 -0.948 0.00 0.00 +0.129 C BRANCH 13 14 ATOM 14 C LIG 1 3.066 0.821 0.242 0.00 0.00 +0.216 C ATOM 15 N LIG 1 4.403 0.909 -0.090 0.00 0.00 -0.304 N ATOM 16 H LIG 1 4.632 1.459 -0.912 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 2.675 0.595 1.380 0.00 0.00 -0.276 OA BRANCH 15 18 ATOM 18 C LIG 1 5.437 0.888 0.939 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C LIG 1 5.918 2.341 1.140 0.00 0.00 +0.234 C ATOM 20 N LIG 1 6.633 2.545 2.301 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.856 1.750 2.883 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.726 3.220 0.301 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 7.372 3.766 2.532 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 8.824 3.567 2.180 0.00 0.00 -0.030 A ATOM 25 C LIG 1 9.246 3.685 0.850 0.00 0.00 +0.005 A ATOM 26 C LIG 1 10.585 3.477 0.510 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.509 3.139 1.496 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.099 3.012 2.822 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.762 3.220 3.164 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 30 ATOM 30 C LIG 1 6.629 0.019 0.509 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 6.289 -1.462 0.244 0.00 0.00 -0.015 C ATOM 32 C LIG 1 7.529 -2.187 -0.290 0.00 0.00 +0.007 C ATOM 33 C LIG 1 5.776 -2.176 1.494 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 15 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 10 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.821 -3.245 -0.721 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -2.872 -2.402 0.040 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 -2.398 -1.742 1.348 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 O LIG 1 -1.009 -1.441 1.263 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -0.732 -0.916 2.032 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -3.182 -0.453 1.749 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 N LIG 1 -2.932 0.649 0.807 0.00 0.00 -0.276 N ATOM 41 H LIG 1 -1.977 1.010 0.804 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 -3.555 0.969 -0.363 0.00 0.00 +0.401 C ATOM 43 O LIG 1 -3.052 1.753 -1.153 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.721 0.314 -0.549 0.00 0.00 -0.445 OA BRANCH 44 45 ATOM 45 C LIG 1 -5.503 0.507 -1.755 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -4.717 0.107 -3.011 0.00 0.00 +0.055 C ATOM 47 C LIG 1 -6.693 -0.454 -1.605 0.00 0.00 +0.055 C ATOM 48 C LIG 1 -6.036 1.939 -1.839 0.00 0.00 +0.055 C ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 49 ATOM 49 C LIG 1 -4.654 -0.755 2.094 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 -5.486 0.451 2.579 0.00 0.00 -0.009 C ATOM 51 C LIG 1 -4.888 1.113 3.833 0.00 0.00 +0.003 C ATOM 52 C LIG 1 -5.913 1.883 4.674 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -7.092 2.370 3.844 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -7.838 1.207 3.192 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -6.935 0.021 2.839 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 -2.453 -3.920 -1.959 0.00 0.00 +0.015 C BRANCH 56 58 ATOM 57 C LIG 1 -4.787 -4.833 -2.285 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -3.435 -5.059 -1.607 0.00 0.00 -0.016 C ATOM 59 C LIG 1 -2.861 -6.415 -2.021 0.00 0.00 +0.007 C ENDBRANCH 56 58 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 25