REMARK Name = BDB062796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.591 0.168 -1.190 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -2.379 0.589 -0.583 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.455 1.373 -1.331 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.271 1.792 -0.673 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.015 1.439 0.647 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.882 0.662 1.360 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.770 1.679 -2.688 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -2.957 1.212 -3.267 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.064 0.246 0.752 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -3.857 0.456 -2.530 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -4.510 -0.672 -0.444 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -6.117 -0.072 -0.365 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -6.094 1.377 -0.373 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -6.895 -0.821 -1.337 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -7.588 -1.212 3.813 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -8.316 -1.600 2.685 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -7.868 -1.256 1.405 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -6.681 -0.532 1.256 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -5.955 -0.123 2.376 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -6.413 -0.469 3.650 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -9.098 -2.248 5.331 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -7.917 -1.482 5.114 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -4.369 -2.124 -0.767 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 -5.047 -3.041 0.228 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -4.650 -3.205 1.379 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -6.166 -3.686 -0.221 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -6.671 -3.377 -1.051 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -6.679 -4.237 0.461 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 -0.923 2.429 -3.583 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 0.130 1.555 -4.598 0.00 0.00 +0.075 S ATOM 31 O LIG 1 0.522 2.430 -5.683 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -0.461 0.266 -4.895 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 1.579 1.267 -3.611 0.00 0.00 +0.109 A ATOM 34 C LIG 1 2.649 2.163 -3.679 0.00 0.00 +0.030 A ATOM 35 C LIG 1 3.799 1.924 -2.921 0.00 0.00 +0.025 A ATOM 36 C LIG 1 3.890 0.793 -2.097 0.00 0.00 +0.033 A ATOM 37 C LIG 1 2.824 -0.109 -2.064 0.00 0.00 +0.025 A ATOM 38 C LIG 1 1.674 0.115 -2.831 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 5.081 0.632 -1.359 0.00 0.00 -0.285 N ATOM 40 H LIG 1 5.808 1.317 -1.531 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 5.357 -0.339 -0.408 0.00 0.00 +0.218 C ATOM 42 O LIG 1 4.582 -1.196 -0.002 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 6.779 -0.217 0.115 0.00 0.00 +0.111 C BRANCH 43 44 ATOM 44 C LIG 1 7.081 -1.290 1.166 0.00 0.00 +0.094 C BRANCH 44 45 ATOM 45 N LIG 1 8.485 -1.240 1.612 0.00 0.00 -0.298 NA ATOM 46 C LIG 1 8.771 -0.119 2.537 0.00 0.00 +0.112 C ATOM 47 C LIG 1 9.017 -0.544 3.994 0.00 0.00 +0.175 C ATOM 48 O LIG 1 10.091 -1.485 4.128 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 10.185 -2.397 3.023 0.00 0.00 +0.175 C ATOM 50 C LIG 1 8.875 -2.526 2.230 0.00 0.00 +0.112 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 51 ATOM 51 C LIG 1 -0.585 3.826 -3.230 0.00 0.00 +0.227 C BRANCH 51 52 ATOM 52 C LIG 1 -0.631 4.790 -4.401 0.00 0.00 +0.230 C ATOM 53 O LIG 1 0.085 5.787 -4.468 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -1.589 4.554 -5.351 0.00 0.00 -0.328 N ATOM 55 H LIG 1 -1.467 5.088 -6.202 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 -1.884 3.595 -5.490 0.00 0.00 +0.145 HD ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 7 29 TORSDOF 15