REMARK Name = BDB044253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.104 -0.486 -0.684 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.123 0.279 0.034 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.951 1.278 0.098 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.356 -0.229 0.366 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.660 -1.413 0.207 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.297 0.760 1.073 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.676 0.316 0.896 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.803 -0.648 0.612 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.741 1.129 1.180 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.579 2.321 1.462 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.145 0.479 1.248 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -8.115 1.458 0.748 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -8.308 2.230 1.373 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -8.266 1.719 -0.604 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -7.650 1.098 -1.465 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -9.272 2.864 -0.889 0.00 0.00 +0.140 C ATOM 17 N LIG 1 -9.467 3.098 -2.338 0.00 0.00 -0.306 NA ATOM 18 H LIG 1 -9.892 4.017 -2.458 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -10.439 2.083 -2.754 0.00 0.00 +0.081 C ATOM 20 C LIG 1 -11.406 1.956 -1.589 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -10.676 2.545 -0.387 0.00 0.00 +0.029 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 -7.281 -0.937 0.664 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -8.664 -1.530 0.830 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -9.091 -2.006 2.078 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.370 -2.542 2.227 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.234 -2.607 1.135 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.818 -2.138 -0.110 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.539 -1.602 -0.262 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 -2.898 0.865 2.561 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 -3.356 -0.286 3.408 0.00 0.00 +0.038 A ATOM 31 N LIG 1 -3.120 -1.610 3.114 0.00 0.00 -0.348 N ATOM 32 H LIG 1 -2.647 -1.976 2.295 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -3.718 -2.362 4.086 0.00 0.00 +0.196 A ATOM 34 N LIG 1 -4.306 -1.608 4.985 0.00 0.00 -0.244 NA ATOM 35 C LIG 1 -4.083 -0.319 4.580 0.00 0.00 +0.133 A ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 36 ATOM 36 C LIG 1 1.298 -0.011 -0.237 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 1.416 1.402 -0.435 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 2.284 1.654 -0.053 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 2.439 -0.770 -0.917 0.00 0.00 +0.129 C BRANCH 39 40 ATOM 40 C LIG 1 3.747 -0.533 -0.191 0.00 0.00 +0.216 C ATOM 41 N LIG 1 4.705 -1.481 -0.469 0.00 0.00 -0.304 N ATOM 42 H LIG 1 4.612 -1.962 -1.358 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.928 0.426 0.554 0.00 0.00 -0.276 OA BRANCH 41 44 ATOM 44 C LIG 1 6.091 -1.302 -0.020 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 C LIG 1 6.832 -0.591 -1.175 0.00 0.00 +0.234 C ATOM 46 N LIG 1 7.927 0.151 -0.795 0.00 0.00 -0.302 N ATOM 47 H LIG 1 8.350 -0.066 0.100 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 6.471 -0.693 -2.350 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 8.830 0.722 -1.792 0.00 0.00 +0.163 C BRANCH 49 50 ATOM 50 C LIG 1 9.867 -0.335 -2.225 0.00 0.00 +0.231 C ATOM 51 O LIG 1 10.129 -1.350 -1.586 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 10.546 -0.062 -3.381 0.00 0.00 -0.328 N ATOM 53 H LIG 1 11.141 -0.812 -3.713 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 10.133 0.528 -4.091 0.00 0.00 +0.145 HD ENDBRANCH 49 50 BRANCH 49 55 ATOM 55 C LIG 1 9.513 2.009 -1.294 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 10.185 1.890 0.058 0.00 0.00 -0.045 A ATOM 57 C LIG 1 11.476 1.356 0.172 0.00 0.00 +0.004 A ATOM 58 C LIG 1 12.075 1.220 1.426 0.00 0.00 +0.000 A ATOM 59 C LIG 1 11.394 1.618 2.574 0.00 0.00 +0.000 A ATOM 60 C LIG 1 10.112 2.155 2.472 0.00 0.00 +0.000 A ATOM 61 C LIG 1 9.510 2.290 1.220 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 62 ATOM 62 C LIG 1 6.700 -2.677 0.292 0.00 0.00 +0.034 C BRANCH 62 63 ATOM 63 C LIG 1 8.031 -2.674 1.069 0.00 0.00 -0.015 C ATOM 64 C LIG 1 8.522 -4.114 1.252 0.00 0.00 +0.007 C ATOM 65 C LIG 1 7.921 -1.993 2.433 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 44 62 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 BRANCH 1 66 ATOM 66 C LIG 1 -0.402 -0.574 -2.201 0.00 0.00 +0.028 C BRANCH 66 68 ATOM 67 C LIG 1 0.940 1.106 -3.622 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -0.436 0.664 -3.127 0.00 0.00 -0.015 C ATOM 69 C LIG 1 -1.228 1.853 -2.595 0.00 0.00 +0.007 C ENDBRANCH 66 68 ENDBRANCH 1 66 TORSDOF 24