REMARK Name = BDB041591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.142 0.029 -1.356 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.661 -1.175 -1.644 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.987 -1.319 -1.758 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.843 -0.230 -1.632 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.376 1.032 -1.237 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.973 1.130 -1.138 0.00 0.00 +0.048 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 2.498 1.785 -0.637 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.377 1.020 -0.917 0.00 0.00 -0.004 A ATOM 9 C LIG 1 -0.069 1.391 -0.915 0.00 0.00 +0.152 C ATOM 10 N LIG 1 -0.740 0.151 -1.259 0.00 0.00 -0.248 N ATOM 11 C LIG 1 0.165 -0.885 -1.480 0.00 0.00 +0.253 C ATOM 12 O LIG 1 0.016 -2.052 -1.791 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.505 -0.323 -1.260 0.00 0.00 +0.043 A ATOM 14 C LIG 1 2.726 -0.965 -1.350 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.876 -0.214 -1.083 0.00 0.00 -0.032 A ATOM 16 C LIG 1 3.749 1.156 -0.743 0.00 0.00 +0.020 A BRANCH 7 18 ATOM 17 C LIG 1 3.509 3.634 1.169 0.00 0.00 +0.090 C ATOM 18 S LIG 1 2.323 3.503 -0.200 0.00 0.00 -0.128 S ENDBRANCH 7 18 BRANCH 15 19 ATOM 19 C LIG 1 5.247 -0.853 -1.170 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 6.025 -0.705 0.069 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.451 -0.992 -0.177 0.00 0.00 +0.088 C ATOM 22 C LIG 1 8.223 -1.477 1.069 0.00 0.00 +0.000 C ATOM 23 C LIG 1 9.720 -1.226 0.916 0.00 0.00 +0.009 C ATOM 24 C LIG 1 7.671 -0.818 2.332 0.00 0.00 +0.006 C ATOM 25 C LIG 1 6.175 -1.106 2.486 0.00 0.00 +0.016 C ATOM 26 C LIG 1 5.492 -1.505 1.172 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 C LIG 1 -5.365 2.289 -0.942 0.00 0.00 +0.049 C ATOM 28 C LIG 1 -4.798 3.511 -0.162 0.00 0.00 +0.174 C ATOM 29 O LIG 1 -4.579 4.243 -1.388 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -5.441 3.323 -2.104 0.00 0.00 +0.174 C BRANCH 27 31 ATOM 31 C LIG 1 -6.774 1.895 -0.448 0.00 0.00 +0.092 C BRANCH 31 32 ATOM 32 C LIG 1 -6.866 0.799 0.562 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -6.455 0.832 1.869 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -5.877 1.923 2.603 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -6.719 -0.402 2.382 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -7.283 -1.149 1.462 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -7.393 -0.390 0.327 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 5 27 BRANCH 3 38 ATOM 38 N LIG 1 -4.552 -2.569 -2.041 0.00 0.00 -0.327 N ATOM 39 H LIG 1 -5.412 -2.685 -1.508 0.00 0.00 +0.148 HD BRANCH 38 40 ATOM 40 C LIG 1 -3.662 -3.731 -1.931 0.00 0.00 +0.129 C BRANCH 40 41 ATOM 41 C LIG 1 -3.681 -4.362 -0.528 0.00 0.00 +0.200 C BRANCH 41 42 ATOM 42 N LIG 1 -2.726 -3.733 0.398 0.00 0.00 -0.109 NA ATOM 43 N LIG 1 -3.129 -2.741 1.030 0.00 0.00 -0.167 NA ATOM 44 N LIG 1 -3.487 -1.851 1.649 0.00 0.00 +0.068 NA ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 3 38 TORSDOF 11