REMARK Name = BDB054781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.528 1.360 1.099 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.277 0.077 1.184 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.576 -0.646 0.954 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.472 -0.090 2.176 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.434 2.585 0.799 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.698 3.763 1.174 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.322 4.511 1.143 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.910 2.794 -0.651 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.736 1.666 -1.295 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -5.055 1.501 -0.537 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.988 0.564 0.468 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -4.067 0.171 0.685 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -6.060 2.164 -0.768 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.081 0.298 1.388 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -6.960 -0.917 0.999 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -6.092 -2.178 0.836 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -7.724 -0.640 -0.306 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -7.960 -1.145 2.144 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -7.992 -0.474 3.173 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -8.840 -2.180 2.000 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -9.017 -2.627 1.112 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.546 -2.270 2.720 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -3.931 1.886 -2.824 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -4.523 3.239 -3.229 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -4.737 0.745 -3.456 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.329 1.224 0.112 0.00 0.00 +0.105 C BRANCH 26 30 ATOM 27 C LIG 1 3.447 -0.517 0.269 0.00 0.00 +0.025 C ATOM 28 C LIG 1 2.779 0.454 1.266 0.00 0.00 +0.023 C ATOM 29 C LIG 1 1.320 0.095 1.553 0.00 0.00 +0.085 C ATOM 30 N LIG 1 0.466 -0.006 0.357 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 1.211 -0.381 -0.859 0.00 0.00 +0.085 C ATOM 32 C LIG 1 2.404 -1.285 -0.558 0.00 0.00 +0.023 C BRANCH 27 34 ATOM 33 C LIG 1 5.744 -1.649 0.357 0.00 0.00 +0.124 A ATOM 34 C LIG 1 4.453 -1.476 0.904 0.00 0.00 -0.003 A ATOM 35 C LIG 1 4.094 -2.228 2.038 0.00 0.00 +0.007 A ATOM 36 C LIG 1 4.995 -3.108 2.635 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.271 -3.254 2.105 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.644 -2.529 0.971 0.00 0.00 +0.046 A BRANCH 33 39 ATOM 39 O LIG 1 6.027 -0.910 -0.761 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 7.256 -1.114 -1.456 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 8.346 -0.206 -0.899 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 9.659 -0.390 -1.651 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 11.279 0.169 0.002 0.00 0.00 +0.193 C ATOM 44 O LIG 1 10.648 0.541 -1.217 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 18